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====== p ====== **[//peak_typ//****//e//** **$type]** Sets the peak type for a phase. The following //peak_type//’s are available: | **Peak type** | **$type** | **Parameters** | | Fundamental Parameters | fp |   | | Pseudo-Voigt   | pv | [//pv_lor E  pv_fwhm E//] //pv_lor// is the Lorentzian fraction of the peak profile(s). //pv_fwhm// is the FWHM of the peak profile(s). | | Split-PearsonVII   | spvii | [//h1// E  //h2// E  //m1// E  //m2// E] The sum of //h1// and //h2// gives the FWHM of the composite peak. //m1, m//2 are the PearsonVII exponents of the left and right composite peak, respectively. | | Split-PseudoVoigt   | spv | [//spv_h1// E  //spv_h2// E  //spv_l1// E  //spv_l2// E] The sum of //spv_h1// and //spv_h2// gives the full width at half maximum of the composite peak. //spv_l1, spv_l2//: the Lorentzian fractions of the left and right composite peak, respectively. | **[//peak_buffer_step// E [//report_on//]]** As the shapes of phase peaks do not change significantly over a short 2q range, a new peak shape is calculated only if the position of the last peak shape calculated is more than the distance defined by //peak_buffer_step//. Various stretching and interpolation procedures are used in order to calculate in-between peaks. See also section 6.4. The reserved parameter names of H, K, L, M or parameter names associated with the keywords //sh_Cij_prm// and //hkl_angle// when used in the peak convolution equations result in irregular peak shapes over short 2q ranges and thus a separate peak shape is calculated for each peak. When defined //report_on// causes the display of the number of peaks in the peaks buffer. //peak_buffer_step// is set to 500*//Peak_Calculation_Step// by default. **[//penalty// !E]...** Defines a penalty function that can be a function of other parameters. Penalties are useful for stabilizing refinements as in for example their use in bond-length restraints. Example HOCK.INP uses penalties to minimize on the Hock and Schittkowski problem number 65 function. prm x1 1 min -4.5 max 4.5  val_on_continue = Rand(-4.5, 4.5); del .01 prm x2 1 min -4.5 max 4.5  val_on_continue = Rand(-4.5, 4.5); del .01 prm x3 1 min -5.0 max 5.0  val_on_continue = Rand(-5.0, 5.0); del .01   ' Hock and Schittkowski problem number 65 function penalty = (x1-x2)^2 + (1/9) (x1 + x2 - 10)^2 + (x3 - 5)^2; : 0   prm contraint_1 = x1^2 + x2^2 + x3^2; penalty = If(contraint_1 < 48, 0, (contraint_1-48)^2); : 0 The next example applies a User defined penalty function to lattice and crystallite size parameters, which are expected to be 5.41011 Å and 200 nm respectively: str... Cubic(lp_ceo2 5.41011) penalty = (lp_ceo2-5.41011)^2; CS_L(cs_l, 200) penalty =(cs_l-200)^2; Minimizing on penalty functions in the presence of observed data is possible with the use of the //only_penalties// keyword. **[//penalties_weighting_K1// !E]** Defines the weighting K₁ given to penalty functions as defined in Eq. (5‑2). //penalties_weighting_K1// is set to 1 by default. **[//percent_zeros_before_sparse_A// #]** Defines the percentage of the A matrix than can be zero before sparse matrix methods are invoked. The default value is 60%. **[//phase_MAC// !E]** Calculates the mass absorption coefficient in cm²/g for the current phase. See description for //[[#k038|mixture_MAC]]//. **[//phase_out// $file [//append//] ]...** Used for writing phase dependent details to file. See the keyword //out// for a description of //[[#k045|out_record]]//. The Create_hklm_d_Th2_Ip_file uses //phase_out//. **[//pk_xo// E]** Provides a mechanism for transforming peak position to an x-axis position. For example, the peak position for neutron time-of-flight data is typically calculated in time-of-flight space, tof, or: tof = t0 + t1 d_hkl + t2 d_hkl² where t0 and t1 and t2 are diffractometer constants. //pk_xo// can be used to refine TOF data as shown in examples TOF_Balzar_sh1.inp and TOF_Balzar_br1.inp. **[//phase_name// $phase_name]** The name given to a phase; used for reporting purposes. **[//phase_penalties//** **$sites N]...****[//hkl_Re_Im// #h #k #l #Re #Im]...** **[//accumulate_phases_and_save_to_file// $file]** **[//accumulate_phases_when// !E]** //phase_penalties// for a single hkl is defined as follows: _{{{techref_files:image162.gif?444x50}}}where _{{{techref_files:image164.gif?21x29}}}= assigned phase, _{{{techref_files:image166.gif?20x25}}}= calculated phase, I_c = calculated intensity and //d// is the reflection d-spacing.  The name N returns the sum of the //phase_penalties// and it can be used in equations and in particular //penalty// equations. _{{{techref_files:image166.gif?20x25}}} is calculated from sites identified in [[#k142|$sites]]. #h, #k, #l are user defined hkls; they are used for formulating the phase penalties. #Re and #Im are the real and imaginary parts of _{{{techref_files:image164.gif?21x29}}}. An example use of phase penalties (see examples AE14-12.INP and AE5-AUTO.inp) is as follows: penalty = pp1; phase_penalties * pp1 load hkl_Re_Im { 0   1   2   1  0 1   0  -2   1  0 1  -2  -1   1  0 } hkls chosen for phase penalties should comprise those that are of high intensity, large d-spacing and isolated from other peaks to avoid peak overlap. Origin defining hkls are typically chosen. //accumulate_phases_and_save_to_file// saves the average phases collected to $file//.// Phases are collected when //accumulate_phases_when// evaluates to true; //accumulate_phases_when// defaults to true. Here’s an example use: temperature 1 temperature 1 temperature 1 temperature 1 temperature 10 ...move_to_the_next_temperature_regardless_of_the_change_in_rwp accumulate_phases_and_save_to_file SOME_FILE.TXT accumulate_phases_when = T == 10; Here phases with the best Rwp since the last accumulation are accumulated when the current temperature is 10. ** [//process_times//]** Displays process times on termination of refinement.