Next: Frequently asked Questions Up: McPhase USERS MANUAL Previous: Contents Contents Index
*************************************************************************************
HOW TO... HOW TO...
HOW TO...
*************************************************************************************
HOW TO CREATE ....
-------------------------------------------------------------------------------------
.... INPUT FILES FOR A NEW COMPOUND ? - tutorial 07Handouts_D_E_PhaseDiagram_vs2.pdf
00howto_quickly_create_input_files
- programs cif2mcphas, makenn
setup_jqfit, setup_mcphasjforfit
*************************************************************************************
HOW TO CALCULATE ...
-------------------------------------------------------------------------------------
.... CRYSTAL FIELD PARAMETERS - tutorial 03crystal_fields_singleion
- examples Gd3GaO6
- manual chapter programs for specific
tasks ... pointc
- programs pointc, mpe (editor of sipf files)
-------------------------------------------------------------------------------------
.... CRYSTAL FIELD SPECTRA ? - tutorial 03crystal_fields_singleion
- examples PrNi2B2C, NdCu2, TmCu2_cfphonon
- manual chapters singleion
- programs single1ion, convolute, gauss,ic1ion,
display, pointc
-------------------------------------------------------------------------------------
.... NEUTRON DIFFRACTION PATTERN ? - tutorial 07Handouts_D_E_PhaseDiagram_vs2.pdf
04magnetic_phases_mcphas
- examples NdBa2Cu3O7, NdCu2b_new
- manual chapter mcdiff
- programs mcdiff, convolute, gauss,lorentz
[mcphas,spins]
-------------------------------------------------------------------------------------
.... MAGNETIC PHASE DIAGRAMS ? - tutorial 04magnetic_phases_mcphas
- examples NdCu2*
- manual chapter mcphas
- programs mcphas, displaycontour
-------------------------------------------------------------------------------------
.... SUSCEPTIBILITY AND MAGNETIZATION ? - tutorial 03crystal_fields_singleion
04magnetic_phases_mcphas
- examples PrNi2B2C, NdCU2
- manual chapter mcphas
- programs singleion, mcphas, display
-------------------------------------------------------------------------------------
.... SPECIFIC HEAT ? - tutorial 03crystal_fields_singleion
04magnetic_phases_mcphas
- examples PrNi2B2C, NdCu2
- manual chapter mcphas
- programs cpsingleion, mcphas, dif
-------------------------------------------------------------------------------------
*************************************************************************************
HOW TO DISPLAY ....
-------------------------------------------------------------------------------------
.... SIMPLE XY GRAPHS ? - tutorial 01some_programs
- manual chapter Programs f. graph. display
- programs display
-------------------------------------------------------------------------------------
.... MAGNETIC STRUCTURE ? - tutorial 04magnetic_phases_mcphas
- examples NdCu2
- manual chapter Programs f. graph. display
- programs display_density,display_densities,javaview
-------------------------------------------------------------------------------------
.... CHARGE DENSITIES ? - tutorial 03crystal_fields_singleion
- examples NdCu2, PrNi2Si2, PrNi2B2C,testic1ion
- manual chapter Programs f. graph. display
- programs display_density,display_densities,javaview
-------------------------------------------------------------------------------------
.... SPIN AND ORBITAL WAVES ? - tutorial 05excitations_mcdisp
- examples NdCu2, PrNi2Si2
- manual chapter Programs f. graph. display
- programs display_density,display_densities,javaview
*************************************************************************************
HOW TO FIT ...
-------------------------------------------------------------------------------------
.... DIFFRACTION DATA ? - tutorial 02fitting
- examples NdBa2Cu3O7
- manual chapters on fitting and on mcdiff
- programs mcdiff, simannfit, display,
displaytext, rpvalue, chi2,
substitute, factcol, ...
-------------------------------------------------------------------------------------
.... INTERACTION PARAMETERS ? - tutorial 02fitting
- examples CeCu2a, PrNi2B2C
- manual chapter Searchspace and Simannfit
- programs simannfit, searchspace, singleion
mcphas, mcdisp, mcdiff ...
substitute, factcol, addcol, ...
display, displaytext, ...
-------------------------------------------------------------------------------------
.... CRYSTAL FIELD SPECTRA ? - tutorial 02fitting
06fitting_crystal_field_spectra
- examples PrNi2B2C
- manual chapters on singleion and on fitting
- programs simannfit, searchspace,
singleion, pointc
-------------------------------------------------------------------------------------
.... SPIN WAVE DISPERSION ? - tutorial 02fitting
- examples CeCu2a
- manual chapter mcphas, mcdiff,fitting
- programs simannfit, searchspace,
mcphas, mcdisp,
*************************************************************************************
HOW TO TREAT/INCLUDE ...
-------------------------------------------------------------------------------------
.... RARE EARTH IONS ?
- examples NdCu2, any rare earth based
- manual chapter singleion
- programs singlein, so1ion
-------------------------------------------------------------------------------------
.... TRANSITION METAL and ACTINIDE IONS
- examples testic1ion
- manual chapter ic1ion
- programs singleion, ic1ion
-------------------------------------------------------------------------------------
.... BIQUADRATIC/QUADRUPOLAR ORBITAL INTERACTIONS ?
- examples GdRu2Si2, DyCu2
- manual chapter Including Quadrupolar and
Higher Order Interactions
- programs mcphas, mcdisp
*************************************************************************************