This section contains some further programs which do some important manipulations
in magnetism, ...
- addj file1.j file2.j:
- adds exchange parameters of file2.j to the
parameters in
file1.j - output is written to stdout
- anisotropy:
- program to calculate the magnetic anistropy
by doing a mcphas or
single ion calculation for different external magnetic field
directions and evaluating the expectation value of the magnetic
moment.
usage: anisotropy -h
anisotropy T H xn yn zn nofsteps [-r sipffilename Hxc1 Hxc2 ... Hxcnofcomponents]
-h : this (help) message
T : temperature in Kelvin
H : absolute value of the external magnetic field (T)
xn,yn,zn : direction normal to plane, in which the anisotropy
should be calculated ... e.g. if you want to
calculate the anisotropy in the xy plane, then
enter xn yn zn = 0 0 1
nofsteps : number of steps to be calculated
option:
-r sipffilename: filename of single ion parameter file
Hxc1,Hxc2,... are the exchange field components (meV)
(exchange field is kept constant, external magnetic
field is rotated in the anisotropy calculation)
output files:
./results/anisotropy.out contains anisotropy information
- cfsplit:
- Calculates via group theory, the multiplicity of crystal field split levels
for particular point symmetries. The command is: "cfsplit PTGP J"
where PTGP is the name of the point group (both Hermman-Maguin and
Schoenflies notation are understood), and J is the half-integer value
of the total angular momentum J of the lowest multiplet. E.g. "cfsplit Oh 2" gives the
familiar cubic Eg/T2g splitting (last line of output).
See also: symhmltn which calculates the allowed two-ion exchange terms for a point group.
- cpsingleion 10 100 1 file.levels.cef [options]:
- By runnning singleion some file.levels.cef is created in folder results.
The cpsingleion program may then be used. It
calculates the specific heat in the temperature
interval 10-100 K with a step width
of 1 K. Alternatively a comparison to experimental data can be made by cpso1ion 1 2
cpexp.dat,
where the temperatures are given in column 1 and the experimental specific heat in column
2 of file cpexp.dat. The calculated specific heat is compared to the experimental data and
a standard deviation sta is calculated and output is written to stdout.
Other quantities can be calculated using the options: -s (calculate entropy (J/molK) instead
of cp),
-f (calculate free energy (J/mol) instead of cp),-u (calculate magnetic energy (J/mol) instead
of cp),
-z (calculate partition sum instead of cp)
- cpso1ion 10 100 1 [options]:
- same as cpsingleion but for output of program
ic1ion (no file.levels.cef required, takes values from so1ion.out) .
- cpic1ion 10 100 1 [options]:
- same as cpsingleion but for output of program
ic1ion (no file.levels.cef required, takes values from ic1ion.out) .
- cpic1ion 10 100 1 [options]:
- same as cpsingleion but for output of program
ic1ion (no file.levels.cef required, takes values from icf1ion.out) .
- epsdebye Tmax dT Tdebye scale [d1 d2 datafile]:
- calculates the phonon induced strain using the debye model
according to the following formula:
with
Range is from zero to Tmax in stepwidths dT
unless a datafile is given.
If a datafile is given, with data column d1 and d2,the strain
is calculated for T-values of data column d1 and epsilon
is compared to data in column d2 - a standard
deviation sta is calculated as a sum of squared deviations.
As output the datafile is given, an additional is column added
containing the calculated strain epsilon. The datafile has to
be sorted according to descending T values !!!
output is written to stdout.
- extendunitcell n1 n2 n3
- program to extend crystallographic
unit cell n
times in r1 (or r2,r3) direction, meaning take mcphas.j, mcphas.tst
and mcdiff.in and generate an extended description of the unit
cell
n1xr1,n2xr2,n3xr3 put result into extend.j, extend.tst and extend.in
- fermicol col T filename
- calculates the Fermifunction from energy in column col.
- col
- column containing energy values (eV) relative to EF
- T
- temperature (K)
- filename
- file name
- fitfermi T EF fwhm min max filename
- fits a (Gaussian convoluted) Fermi function to data in file
- T
- Temperature (K)
- EF
- initial value of Fermi Energy (eV)
- fwhm
- initial vlaue for resolution (eV) (if less than zero the fwhm is not fitted and set to |fwhm|)
- min max
- energy range of fit (may be less than range of experimental data points)
- filename
- filename (col 1 is energy in eV and col 2 intensity)
The fermifunction is defined as
, the function
is convoluted with a Gaussian function of given fwhm
and the result is compared to experimental data.
output: files can be found in directory results, filename.fit is created with fitted function and parameter values
- formfactor *.sipf
- program to calculate the neutron magnetic formfactor
from the formfactor coefficients in the single ion parameter file *.sipf. If a radial wave function is given in *.sipf
then the formfactorand the expectation values of the spherical Bessel functions are evaluated by integration
with this radial wave function (see appendix J).
- jjj2j:
- transforms file of mcphas.jjj format to
mcphas.j format
- output is written to stdout
- makenn 23.3:
- Program to calculate neighbors of atoms given a crystal structure.
Note that in order to use makenn you have to set up a
working mcphas.j file with the crystal structure.
The program makenn takes mcphas.j and
creates all neighbours within a sphere of distance 23.3Å, for every neighbour the classical
dipole interaction is calculated and is stored in file makenn.j. If the exchange
parameters
(and neighbour positions) are not known for your system, you can use this module
to generate a list of nearest neighbours and exchange parameters. Currently implemented
are not only dipolar interactions, but also exchange interactions via the Bethe-Slater
curve or the RKKY model.
- option -rkky A(meV) kf(1/A)
- calculates the rkky interaction according to
- option -rkky3d A(meV) ka(1/A) kb(1/A) kc(1/A)
- calculates the rkky interaction
according to
with
- option -rkkz A(meV) kf(1/A)
- calculates the rkky interaction according to
- option -rkkz3d A(meV) ka(1/A) kb(1/A) kc(1/A)
- calculates the rkky interaction
according to
with
- option -kaneyoshi A(meV) D(A) alpha
- calculates the Kaneyoshi parametrisation for
the Bethe-Slater
curve:
with
corresponding
to the orbital radius
- option -kaneyoshi3d A(meV) Da(A) Db(A) Dc(A) alpha
- calculates the Kaneyoshi
parametrisation for the Bethe-Slater
curve:
with
- option -d
- puts to the last column the distance of the neighbours (A)
The neigbours of each atom are also stored in seperate files
resultsmakenn.a*.pc, which can be used with the program pointc to evaluate
the pointcharge model and calculate crystal field paramaters.
- pointc Ce3+ 0.2 4 1 5.3
- calculates Crystal field Parameters from Point Charges
... meaning calculate Stevens Parameters Blms
and Wybourne Parameters Llms
for one point charge of +0.2 in distance
x=4 Åy=1 Åz=5.3 Åfrom a Ce ion.
Alternative Usage: pointc Ce3+ filename
... meaning read several charges+coordinates from file,
file format: column 1=charge, column 2-4 = x y z coordinate (note,
(makenn creates useful files for this option from the crystal
structure).
results are written to stdout (including radial matrix elements and Stevens
factors)
Note: if an ion is not implemented, it's parameters can be
entered in a single ion property file and pointc is
started as
pointc file.sipf 0.2 4 1 5.3
the single ion property file must then contain the following
information (# denotes comments):
#the name of the ion
IONTYPE=Ce3+
#stevens parameters (optional, necessary for output of Blm)
ALPHA=-0.0571429
BETA=0.00634921
GAMMA=0
# the radial matrix elements RN=<r^N> in units of a0^N (a0=0.5292 A)
R2=1.309
R4=3.964
R6=23.31
# alternatively the radial wave function can be given:
# radial wave function parameters R_Np,XIp(r)= r^(Np-1) . exp(-xi r) . (2 XIp)^(Np+0.5) / %%@
sqrt(2Np!)
# values tabulated in clementi & roetti Atomic data and nuclear data tables 14 (1974) %%@
177-478
# Co2+ is isoelectronic to Fe+, looking at page 422 of Clemente & Roetti
# the 3D radial wave function is expanded as R(r)=sum_p C_p R_Np,XIp(r)
N1=3 XI1=4.95296 C1=0.36301
N2=3 XI2=12.2963 C2=0.02707
N3=3 XI3=7.03565 C3=0.14777
N4=3 XI4=2.74850 C4=0.49771
N5=3 XI5=1.69027 C5=0.11388
# if the above parameters are given the radial wave function is output to file %%@
radwavfun.dat
- radwavfunc file.sipf:
- program to evaluate the radial wave function
given by th parametrisation in file.sipf.
- powdercell2j file:
- used to create mcphas.j type file from
output of powdercell,output is written to mcphas.j. Example of input file:
No name crystal coordinates cartesian coordinates
x y z x y z
------------------------------------------------------------------
1 Sr1 0.3644 0.0000 0.2500 1.0962 -4.1497 -2.7991
...
- rotateBlm
Rotates a set of crystal field parameters for Stevens equivalent
operators by an azimuthal angle fi about the original z axis and
a polar angle theta about the new y axis. A right hand axis system is assumed
and a positive rotation is one which advances a right-hand screw in a
positive direction along the axis.
The calculations are done by means of matrix multiplication based on
the method of Buckmaster (phys. stat. sol. a, vol 13, pp 9, 1972) and
Rudowicz (J. Phys: Solid State Phys., vol 18, pp 1415, 1985).
usage: $0 [-h] [--help]
[-i input_file] [--input input_file]
[-o output_file] [--output output_file]
[-v] [--verbose] [-th theta] [-fi fi] [CF parameters]
-h : this (help) message
-i in_file : input CF parameters file in cfield or mcphase formats
-o out_file : output CF parameters file in mcphase format
-v : verbose mode. Will print out input parameters as read.
-th : polar angle theta in degrees
-fi : azimuthal angle fi in degrees
if -i is omitted, the program will assume the input CF parameters are
given on the command line in the format: Bkq=x.xx,Bkq=x.xx, etc.
e.g. $0 B20=0.21,B40=0.0005,B60=0.051,B66=0.626
negative q parameters such as B_2^{-2}, are specified as: B22S, with
an 'S' at the end, as per the McPhase convention.
you may also specify the ion type by a dding another parameter after
the CF parameters: e.g. $0 B20=0.21,B40=0.5 Pr3+
if -o is omitted, the program prints the parameters to standard output.
- setup_jqfit[-h] [-help] h k l:
- program to setup a fit of exchange parameters in order to reproduce an experimental propagation vector.
-h : print help message
hkl : Miller indices of propagation vector
required input files:
mcphas.j (+ single ion paramter files)
: structural information including all magnetic atoms
output files:
mcdisp.par : contains propagation vector and list of other hkl to
be probed
mcdisp.mf : required input file for mcdisp
calcsta : required input file for simannfit and searchspace
calcsta.pl.forfit: file with fitparameters for Bethe slater, RKKY fits
fit.bat : batch to start the fit
After running this program you can start immediately a fit of exchange
parameters. Edit calcsta.pl.forfit and fit.bat to fine tune the fit
according to your needs.
During fitting a value of sta indicates, that the maximum of is
at the propagation vector tau. How much it is below one depends on the
magnitude of for the competing wavevectors in the list inmcdisp.par.
- setup_mcdiff_in T Ha Hb Hc:
- program
to setup mcdiff.in with information on spinconfiguration
to be used by program mcdiff. Note, you must
have done a mcphas calculation to stabilise
a magnetic structure at the desired Temperature/Field.
setup_mcdiff_in reads the results of this calculation
from results/mcphas.mf and generates an input file
mcdiff.in
-h : this (help) message
T : Temperature (K)
Ha,Hb,Hc : Magnetic Field (T)
required input files:
results/mcphas.sps
: result of a mcphas calculation
output files:
mcdiff.in : required input file for mcdiff
- after running this program you can start mcdiff to do the calculation
magnetic diffraction pattern
- setup_mcdisp_mf T Ha Hb Hc:
- program to setupmcdisp.mf with information on meanfields
to be used by program mcdisp. Note, you must
have done a mcphas calculation to stabilise
a magnetic structure at the desired Temperature/Field.
setup_mcdisp_mf reads the results of this calculation
from results/mcphas.mf and puts the meanfields into
mcdisp.mf.
-h : this (help) message
T : Temperature (K)
Ha,Hb,Hc : Magnetic Field (T)
required input files:
results/mcphas.mf
: result of a mcphas calculation
output files:
mcdisp.mf : required input file for mcdisp
- after running this program you can start mcdisp to do the calculation
of dispersion of excitations or diffuse scattering
- setup_mcphasjforfit [-h]:
- program to setup a fit of exchange parameters by creating mcphas.j.forfit from mcphas.j
-h : print help message
required input files:
mcphas.j (+ single ion parameter files)
: structural information including all magnetic atoms
output files:
mcphas.j.forfit : all interaction parameters are substituted
with parJxxx[0.0,-1e0,1e0,0,1e-6]
- after running this program you must setup a file calcsta
to calculate the standard deviation and then you can start
a fit by simannfit or searchspace
- singleion [option] T[K] Hexta[T] Hextb[T] Hextc[T] Hxc1 Hxc2 Hxc3 ... Hxcnofcomponents
- single ion - display single ion expectations values ... and transition energies.
Hext ..... external field in Tesla
Hxc... exchange (molecular) field in meV
singleion reads mcphas.j and the singleion parameter files quoted therein
and calculatesenergies, eigenstates, expectation values for the given
temperature, external magnetic field Hext and exchange field Hxc (the
interaction constants given in mcphas.j are ignored).
for each single ion property file the following files are generated:
results/file.sipf.levels.cef .. energy levels and eigenstates and <I>
results/file.sipf.trs ......... transition energies,matrix elements
and (powder) neutron intensities
results/_file.sipf ......... parameters as read by singleion
options: -nt ......... by default only 5 transition energies are output,
if you want more, start e.g. with
option -nt 7 to output 7 transition energies
-pinit 0.1 .. consider only transitions with population of initial state > 0.1
-ninit 3 ... consider only transitions from the 3 lowest eigenstates
-maxE 30 ... consider only transitions with energy lower than 30 meV
-r ion.sipf . do not read mcphas-j but only the single ion
parameter file ion.sipf
-M ......... calculate expectation values and transition matrix
elements for magnetic moment M instead of I
-S ......... calculate expectation values and transition matrix
elements for spin S
-L ......... calculate expectation values and transition matrix
elements for orbital momentum L
note: for calculating T or H dependencies you can put single ion in a loop
and pipe the result into a file
.... linux: for B in $(seq 0 0.1 14); do singleion 2 $B 0 0 0 0 0; done > results/fielddep.dat
.... windows command line: for /L %B in (0,1,14) do singleion 2 %B 0 0 0 0 0 >> results\fielddep.dat
.... windows batch file (needed for noninteger numbers):
@echo off && setlocal ENABLEDELAYEDEXPANSION
for /L %%I in (0,2,140) do ( set /A W=%%I/10 && set /A "f = %%I %% 10"
set B=!w!.!f!
@echo on && singleion 2 0 0 !B! 0 0 0 && @echo off )
endlocal && @echo on
- symhmltn:
- Calculates via group theory, the allowed two-ion multipolar exchange terms
between two ions whose center has some particular point symmetry. Syntax is:
"symhmltn PTGP l" where PTGP is
the name of the point group (both Hermman-Maguin and Schoenflies notation are understood), and
l is the integer multipolar order (l=1 for dipolar exchange, l=2 for
quadrupolar, etc.).
E.g. "symhmltn Oh 1" gives the familiar Heisenberg exchange terms.
See also: cfsplit which calculates the multiplicities of the crystal field split levels of a
particular point group.