Next: mcphas.j - lattice and Up: Input Files Previous: mcphas.ini - controlling the Contents Index
Here is an example of mcphas.ini, the comments describe the meaning of the different parameters:
#<!--mcphase.mcphas.ini-->
[MCPHASE RUNTIME CONTROL]
# to stop program set exit to 1
exit=1
# to hold program set pause to 1
pause=0
# to display all structures while iterating set displayall to 1
# (mind that by using this option mcphas gets very slow)
displayall=0
# to create a logfile of the propagation versus free energy set logfevsQ to 1
# (mind this uses a lot of disc space)
logfevsQ=0
[XY PHASEDIAGRAM PARAMETERS]
#xy phasediagram axes - parameters
# structures are calculated in the xy - phasediagram
# the direction of x and y can be chosen:
# vector in (H-T) space corresponding to x axis (xT [K] xHa [T] xHb [T] xHc [T])
# optional are also xHi[T] xHj[T] xHk[T] (magnetic field in ijk coordinates,
# defined by j||b, k||(a x b) and i normal to k and j ),
# electric field xEa[kV/mm] xEb[kV/mm] xEc[kV/mm] xEi[kV/mm] xEj[kV/mm] xEk[kV/mm]
# stress tensor in Voigt notation (1,2,3,4,5,6 = ii jj kk jk ik ij)
# xs1[GPa] xs2[GPa] xs3[GPa] xs4[GPa] xs5[GPa] xs6[GPa]
xT=1
xHa=0
xHb=0
xHc=0
# range of x
xmin=2
xmax=8
xstep=0.2
# vector in (H-T) space corresponding to y axis (yT [K] yHa [T] yHb [T] yHc [T])
yT=0
yHa=0
yHb=1
yHc=0
# range of y
ymin=0
ymax=4
ystep=0.2
# offset
T0=0
Ha0=0
Hb0=0
Hc0=0
#input (xHa xHb xHc) (yHa yHb yHc) and (Ha0 Hb0 Hc0) are vectors
#given in terms of components with respect to unit vectors along the
#Bravais lattice ^a=a/|a|, ^b=b/|b|, ^c=c/|c|.
#For the external magnetic field unit is Tesla.
#For the external electric field unit is kV/mm.
#For the external stress tensor the unit is GPa.
# Components of the Demagnetisation Tensor in SI Units
# refering to ijk coordinate system
# defined by j||b, k||(a x b) and i normal to k and j
Nii=0.33333
Nij=0
Nik=0
Njj=0.333333
Njk=0
Nkk=0.333333
# if demag=1 the magnetic and electric fields are treated
# as external applied fields and corrected using the demagnetization
# tensor to obtain the internal applied field within the sample
demag=0
# out variables to control first columns of output files results/mcphas.*:
out1=19
out2=20
out3=0
out4=21
out5=16
out6=17
out7=18
# ... in out*=n the numbers n have the following meaning:
# 0....T [K]
# 1....Ha [T]
# 2....Hb [T]
# 3....Hc [T]
# 4....Hi [T]
# 5....Hj [T]
# 6....Hk [T]
# 7....Ea [kV/mm]
# 8....Eb [kV/mm]
# 9....Ec [kV/mm]
# 10....Ei [kV/mm]
# 11....Ej [kV/mm]
# 12....Ek [kV/mm]
# 13....s1 [GPa]
# 14....s2 [GPa]
# 15....s3 [GPa]
# 16....s4 [GPa]
# 17....s5 [GPa]
# 18....s6 [GPa]
# 19....x
# 20....y
# 21....|H| [T]
# 22....|E| [T]
# 23....|Hext|[T]
# 24....|Eext|[T]
# 25....Hexta[T]
# 26....Hextb[T]
# 27....Hextc[T]
# 28....Hexti[T]
# 29....Hextj[T]
# 30....Hextk[T]
# 31....Eexta[kV/mm]
# 32....Eextb[kV/mm]
# 33....Eextc[kV/mm]
# 34....Eexti[kV/mm]
# 35....Eextj[kV/mm]
# 36....Eextk[kV/mm]
[GENERATION OF SPIN CONFIGURATIONS]
# test q vector (qmin qmax deltaq)
hmin=0
hmax=0
deltah=0.05
kmin=0
kmax=0
deltak=0.05
lmin=0
lmax=1
deltal=0.02
# maximal periodicity of spinconfigurations generated by q vectors
maxqperiod=30
# maximal number of test spinconfigurations
maxnoftestspincf=1000
# maximal number of spins in spinconfigurations generated by q vectors
maxnofspins=270
# number of Monte Carlos random steps to try for each spin
nofMCsteps=0
# number of random seed spins to try for each initial spinconfiguration
nofrndtries=20
# minimal dimension of supercell along r1 r2 r3
minnr1=1
minnr2=1
minnr3=1
[PARAMETERS FOR SUB FECALC SELFCONSISTENCY PROCESS]
# (optional) number of parallel threads on your machine
# (if not set program will attempt to determine this automatically)
# nofthreads=2
# maximum number of selfconsistency loops
maxnofmfloops=1000
# special cases usefule for testing possible spin configurations without convergence
#(setting these values will ignore convergence limit maxstamf):
# maxnofmfloops=1 do only a calculation of mean fields using the initial
# spin configuration and evaluate free energy using original
# spins
# maxnofmfloops=2 calculate meanfields and from these mean fields calculate
# spins and evaluate free energy without doing further loops
# to reach convergence
# standard deviation - limit to end selfconsistency process
# standard deviation is defined by ...sta=sqrt(sum_{i=1}^{n} (newmf-old mf)i^2/n)
# the meanfield is given by mf=gj mb H [meV] (gj...lande factor, mb... bohr magneton)
maxstamf=1e-05
# step ratio (bigstep=actual step/calculated step) to perform actually
# (in case the sta increases in subsequent steps the program steps only
# smallstep=0.2xbigstep for ten steps and then again with bigstep
# if bigstep is set >1, then only the digits after the comma are relevant
# the digits before the comma give the ratio of bigstep/smallstep
bigstep=1
# sum_{i=1}^{n} abs(actual change of angular momentum <Ji> with respect to
# initial configuration) > maxspinchange will end selfconsistency process
maxspinchange=60
# number of repetitions if all mean field loop fail to stabilise
# at each repetition either maxstamf or manxofloops or maxspinchange is relaxed
# (depending on which problems occur most) to allow for more computation time,e.g.
# 2.3 will allow for 3 repetitions and if maxnofmfloops is too small to converge
# it will be increased by a factor 1/0.4 for each repetition
repeat=10.2
[OUTPUT OF PHYSICAL PROPERTIES]
# output of physical properties to compare with experiment
# 1. For thermal expansion and magnetostriction
# how many spinspin correlation functions
# should be calculated
nofspincorrs=2
# 2. For Neutron Diffraction
# calculation of mxnofhkl strongest reflections
maxnofhkls=10
# maximum scattering vector |Q|[1/A] for calculated hkl's
maxQ=1