# Diagnostic codes This page lists every diagnostic code rietx can raise, with its name and the page that explains it. A `Diagnostic` carries a `level` of `info`, `warning` or `error`, a `code`, a `message` and a `suggestion`. The message says what one case found, with its numbers. The suggestion says what to do about it. The explanation is the same for every case, so the package looks it up by code: `Diagnostic.explanation` returns the text the linked page shows. The codes are filed by the part of the package that raises them: - [Refinement](diagnostics-refinement.html.md): the stages, the guards, the corrections and the report. - [Series and joint fits](diagnostics-series.html.md): a chain of fits, or one fit over several patterns. - [Peaks and indexing](diagnostics-indexing.html.md): peak picking, the indexing search and the extinction screen. - [Reading files](diagnostics-files.html.md): patterns, instrument files and recipes. - [Other programs’ projects](diagnostics-projects.html.md): GSAS-II, GSAS, FullProf and TOPAS files. - [Structures and magnetism](diagnostics-structures.html.md): structures, symmetry and magnetic structures. The package raises 257 codes. | Code | Name | Page | |---|---|---| | [`ABSORPTION_ESTIMATE_UNAVAILABLE`](diagnostics-refinement.html.md#absorption-estimate-unavailable) | No absorption correction was applied | Refinement | | [`ABSORPTION_MU_R_OUT_OF_RANGE`](diagnostics-refinement.html.md#absorption-mu-r-out-of-range) | Capillary absorption is beyond the fitted range | Refinement | | [`ABSORPTION_PLATE_THICKNESS`](diagnostics-refinement.html.md#absorption-plate-thickness) | Transmission plate far from its best thickness | Refinement | | [`ABSORPTION_THICKNESS_MATTERS`](diagnostics-refinement.html.md#absorption-thickness-matters) | Specimen thickness shifts the displacement parameters | Refinement | | [`ADP_NOT_POSITIVE_DEFINITE`](diagnostics-refinement.html.md#adp-not-positive-definite) | An anisotropic displacement tensor is not an ellipsoid | Refinement | | [`AIR_SCATTER_UNDECLARED`](diagnostics-refinement.html.md#air-scatter-undeclared) | Background lacks an air-scatter term | Refinement | | [`BACKGROUND_ABSORPTION`](diagnostics-refinement.html.md#background-absorption) | The background can imitate a refined parameter | Refinement | | [`BACKGROUND_ORDER_AT_CAP`](diagnostics-refinement.html.md#background-order-at-cap) | Background order stopped at its limit | Refinement | | [`BISO_NEGATIVE`](diagnostics-refinement.html.md#biso-negative) | A displacement parameter is negative | Refinement | | [`BISO_UNUSUALLY_LARGE`](diagnostics-refinement.html.md#biso-unusually-large) | A displacement parameter is implausibly large | Refinement | | [`BOUND_HIT`](diagnostics-refinement.html.md#bound-hit) | A parameter finished on a limit | Refinement | | [`BRINDLEY_OUTSIDE_REGIME`](diagnostics-refinement.html.md#brindley-outside-regime) | Particle absorption correction out of range | Refinement | | [`BRML_ABSORBER_ENGAGED`](diagnostics-files.html.md#brml-absorber-engaged) | An automatic absorber was in the beam | Reading files | | [`CAPILLARY_OFFSET_UNAVAILABLE`](diagnostics-refinement.html.md#capillary-offset-unavailable) | Capillary offset aberrations are held at zero | Refinement | | [`CELL_DEGENERATE_PROBE`](diagnostics-refinement.html.md#cell-degenerate-probe) | The search tried a cell with no volume | Refinement | | [`CELL_RUNAWAY`](diagnostics-refinement.html.md#cell-runaway) | A cell parameter ran away during the fit | Refinement | | [`CHILD_GROUP_UNNAMED`](diagnostics-structures.html.md#child-group-unnamed) | Child cell group has no standard symbol | Structures and magnetism | | [`CIF_CELL_ANGLE_CORRECTED`](diagnostics-structures.html.md#cif-cell-angle-corrected) | Lattice angle set to its symmetry value | Structures and magnetism | | [`CIF_MAGNETIC_CENTERING_ASSUMED`](diagnostics-structures.html.md#cif-magnetic-centering-assumed) | Magnetic centring loop missing | Structures and magnetism | | [`CIF_MAGNETIC_ION_UNCHARGED`](diagnostics-structures.html.md#cif-magnetic-ion-uncharged) | Magnetic ion has no charge stated | Structures and magnetism | | [`CIF_MAGNETIC_MAGNITUDE_ESD_NOT_STORED`](diagnostics-structures.html.md#cif-magnetic-magnitude-esd-not-stored) | Moment uncertainty not carried | Structures and magnetism | | [`CIF_MAGNETIC_MOMENT_ON_ALLOWED`](diagnostics-structures.html.md#cif-magnetic-moment-on-allowed) | Moment moved onto its symmetry-allowed form | Structures and magnetism | | [`CIF_MAGNETIC_NUCLEAR_GROUP`](diagnostics-structures.html.md#cif-magnetic-nuclear-group) | Positions refine under the parent group | Structures and magnetism | | [`CIF_MAGNETIC_NUCLEAR_SETTING`](diagnostics-structures.html.md#cif-magnetic-nuclear-setting) | Positions refine under the file’s own group | Structures and magnetism | | [`CIF_MAGNETIC_NUMBER_MISMATCH`](diagnostics-structures.html.md#cif-magnetic-number-mismatch) | Magnetic group number contradicts the operators | Structures and magnetism | | [`CIF_MAGNETIC_SPHERICAL_ESD_NOT_STORED`](diagnostics-structures.html.md#cif-magnetic-spherical-esd-not-stored) | Spherical moment uncertainties dropped | Structures and magnetism | | [`CIF_MAGNETIC_SYMMFORM`](diagnostics-structures.html.md#cif-magnetic-symmform) | File records its own moment constraint | Structures and magnetism | | [`CIF_MAGNETIC_UNIDENTIFIED`](diagnostics-structures.html.md#cif-magnetic-unidentified) | Magnetic group not found in the database | Structures and magnetism | | [`CIF_SITE_LISTED_TWICE`](diagnostics-structures.html.md#cif-site-listed-twice) | One site listed twice, second dropped | Structures and magnetism | | [`CIF_SITE_MULTIPLICITY_DISAGREES`](diagnostics-structures.html.md#cif-site-multiplicity-disagrees) | Stated multiplicity contradicts the coordinates | Structures and magnetism | | [`CIF_SITE_TWINS_MERGED`](diagnostics-structures.html.md#cif-site-twins-merged) | Near-duplicate atoms merged onto a special position | Structures and magnetism | | [`CIF_SPECIES_NORMALISED`](diagnostics-structures.html.md#cif-species-normalised) | Atom type symbol rewritten | Structures and magnetism | | [`CONSTRAINT_ACTIVE`](diagnostics-refinement.html.md#constraint-active) | A constraint held the optimum on its edge | Refinement | | [`COVARIANCE_DIRECTION_DISCARDED`](diagnostics-refinement.html.md#covariance-direction-discarded) | A combination of parameters is not measured | Refinement | | [`COVARIANCE_UNAVAILABLE`](diagnostics-refinement.html.md#covariance-unavailable) | The esd calculation failed | Refinement | | [`DATA_SUPPORT_LOW`](diagnostics-refinement.html.md#data-support-low) | Too few observations for the parameters | Refinement | | [`DECLARED_RANGE_NOT_RESTORED`](diagnostics-refinement.html.md#declared-range-not-restored) | Old parameter left without a range | Refinement | | [`DECLARED_RANGE_RESTORED`](diagnostics-refinement.html.md#declared-range-restored) | Old parameter given its default range | Refinement | | [`DISPERSION_NEGLECTED`](diagnostics-refinement.html.md#dispersion-neglected) | Anomalous scattering is switched off | Refinement | | [`EXTINCTION_CONDITIONS_PARTIAL`](diagnostics-indexing.html.md#extinction-conditions-partial) | Reflection conditions list is incomplete | Peaks and indexing | | [`EXTINCTION_FORBIDDEN_INTENSITY`](diagnostics-indexing.html.md#extinction-forbidden-intensity) | Intensity found where the class forbids it | Peaks and indexing | | [`EXTINCTION_GROUPS_NOT_SEPARABLE`](diagnostics-indexing.html.md#extinction-groups-not-separable) | Several space groups share one pattern | Peaks and indexing | | [`EXTINCTION_PRIOR_APPLIED`](diagnostics-indexing.html.md#extinction-prior-applied) | Declared facts removed space groups from the extinction classes | Peaks and indexing | | [`EXTINCTION_SCREEN_FAILED`](diagnostics-indexing.html.md#extinction-screen-failed) | The extinction screen could not run | Peaks and indexing | | [`EXTINCTION_SYMBOL_AMBIGUOUS`](diagnostics-indexing.html.md#extinction-symbol-ambiguous) | The extinction symbol is not settled | Peaks and indexing | | [`EXTRA_PEAK_NO_INTENSITY`](diagnostics-refinement.html.md#extra-peak-no-intensity) | A declared peak refined to zero intensity | Refinement | | [`EXTRA_PEAK_ON_REFLECTION`](diagnostics-refinement.html.md#extra-peak-on-reflection) | A declared peak sits on a modelled reflection | Refinement | | [`FLAT_DIRECTION`](diagnostics-refinement.html.md#flat-direction) | Two parameters the data cannot separate | Refinement | | [`FLAT_DIRECTION_OMITTED`](diagnostics-refinement.html.md#flat-direction-omitted) | Further flat directions not listed | Refinement | | [`FLOOR_HIT`](diagnostics-refinement.html.md#floor-hit) | A parameter finished at zero | Refinement | | [`FROZEN_COMPILE_STALE`](diagnostics-refinement.html.md#frozen-compile-stale) | Reported fit statistics differ from the stage’s own | Refinement | | [`FULLPROF_MAGNETIC_PHASE_OMITTED`](diagnostics-projects.html.md#fullprof-magnetic-phase-omitted) | A FullProf magnetic phase was left out | Other programs’ projects | | [`FULLPROF_MAGNETIC_PHASE_READ`](diagnostics-projects.html.md#fullprof-magnetic-phase-read) | A FullProf magnetic phase was merged in | Other programs’ projects | | [`FULLPROF_OCCUPANCY_UNCHECKED`](diagnostics-projects.html.md#fullprof-occupancy-unchecked) | The setting check had nothing to compare | Other programs’ projects | | [`FULLPROF_ORIGIN_CHOICE`](diagnostics-projects.html.md#fullprof-origin-choice) | A FullProf space group setting was chosen | Other programs’ projects | | [`FULLPROF_RHOMBOHEDRAL_RESTATED`](diagnostics-projects.html.md#fullprof-rhombohedral-restated) | A rhombohedral phase was restated for FullProf | Other programs’ projects | | [`FULLPROF_SPECIES_NORMALISED`](diagnostics-projects.html.md#fullprof-species-normalised) | A FullProf scattering label was respelled | Other programs’ projects | | [`FULLPROF_SPECIES_WRITTEN_NEUTRAL`](diagnostics-projects.html.md#fullprof-species-written-neutral) | A FullProf ion was written as neutral | Other programs’ projects | | [`FULLPROF_TIE_DROPPED`](diagnostics-projects.html.md#fullprof-tie-dropped) | A FullProf constraint was not carried over | Other programs’ projects | | [`GSAS2_CIF_DEUTERIUM_AS_D`](diagnostics-projects.html.md#gsas2-cif-deuterium-as-d) | Deuterium was written as D for GSAS-II | Other programs’ projects | | [`GSAS2_CIF_FIELD_NOT_WRITTEN`](diagnostics-projects.html.md#gsas2-cif-field-not-written) | A phase CIF cannot state the whole model | Other programs’ projects | | [`GSAS2_CIF_RHOMBOHEDRAL_RESTATED`](diagnostics-projects.html.md#gsas2-cif-rhombohedral-restated) | A rhombohedral phase was restated for GSAS-II | Other programs’ projects | | [`GSAS2_CIF_SETTING_IN_OPERATORS`](diagnostics-projects.html.md#gsas2-cif-setting-in-operators) | The setting is stated in the operators | Other programs’ projects | | [`GSAS2_CIF_SPECIES_WRITTEN_NEUTRAL`](diagnostics-projects.html.md#gsas2-cif-species-written-neutral) | A GSAS-II ion was written as neutral | Other programs’ projects | | [`GSAS2_GPX_BACKGROUND_NOT_CARRIED`](diagnostics-projects.html.md#gsas2-gpx-background-not-carried) | A GSAS-II background was not converted | Other programs’ projects | | [`GSAS2_GPX_CONSTRAINT_NOT_CARRIED`](diagnostics-projects.html.md#gsas2-gpx-constraint-not-carried) | GSAS-II constraints were not applied | Other programs’ projects | | [`GSAS2_GPX_COORDINATES_SYMMETRY_FIXED`](diagnostics-projects.html.md#gsas2-gpx-coordinates-symmetry-fixed) | A GSAS-II flag sits on a fixed site | Other programs’ projects | | [`GSAS2_GPX_ITEM_NOT_READ`](diagnostics-projects.html.md#gsas2-gpx-item-not-read) | Part of the GSAS-II project was not read | Other programs’ projects | | [`GSAS2_GPX_PHASE_MAGNETIC`](diagnostics-projects.html.md#gsas2-gpx-phase-magnetic) | A magnetic phase appears in the GSAS-II project | Other programs’ projects | | [`GSAS2_GPX_SCALE_NOT_COMPARABLE`](diagnostics-projects.html.md#gsas2-gpx-scale-not-comparable) | A GSAS-II scale was not converted | Other programs’ projects | | [`GSAS2_GPX_SETTING_FROM_OPERATORS`](diagnostics-projects.html.md#gsas2-gpx-setting-from-operators) | The setting was read from the operators | Other programs’ projects | | [`GSAS2_GPX_SPECIES_NORMALISED`](diagnostics-projects.html.md#gsas2-gpx-species-normalised) | A GSAS-II atom type was respelled | Other programs’ projects | | [`GSAS2_GPX_TEXTURE_CONVERTED`](diagnostics-projects.html.md#gsas2-gpx-texture-converted) | A GSAS-II texture was converted | Other programs’ projects | | [`GSAS2_GPX_TEXTURE_NOT_CARRIED`](diagnostics-projects.html.md#gsas2-gpx-texture-not-carried) | A GSAS-II texture was not carried over | Other programs’ projects | | [`GSAS2_INSTPRM_CONVENTION_ASSUMED`](diagnostics-files.html.md#gsas2-instprm-convention-assumed) | Axial divergence was split evenly | Reading files | | [`GSAS2_INSTPRM_FIELD_DROPPED`](diagnostics-files.html.md#gsas2-instprm-field-dropped) | Some time-of-flight keys were read and not kept | Reading files | | [`GSAS2_INSTPRM_FIELD_NOT_READ`](diagnostics-files.html.md#gsas2-instprm-field-not-read) | The file states items the instrument cannot hold | Reading files | | [`GSAS2_INSTPRM_FIELD_NOT_WRITTEN`](diagnostics-files.html.md#gsas2-instprm-field-not-written) | The exported file omits part of the instrument | Reading files | | [`GSAS2_INSTPRM_GEOMETRY_ASSUMED`](diagnostics-files.html.md#gsas2-instprm-geometry-assumed) | The file states no diffractometer geometry | Reading files | | [`GSAS2_INSTPRM_VALUE_DEFAULTED`](diagnostics-files.html.md#gsas2-instprm-value-defaulted) | Items missing from the file took default values | Reading files | | [`GSAS2_INSTPRM_VALUE_FLOORED`](diagnostics-files.html.md#gsas2-instprm-value-floored) | GSAS-II will raise a small axial divergence | Reading files | | [`GSAS2_INSTPRM_VALUE_MERGED`](diagnostics-files.html.md#gsas2-instprm-value-merged) | Two axial-divergence values became one | Reading files | | [`GSAS_BANK_COMMENTED`](diagnostics-files.html.md#gsas-bank-commented) | A commented-out bank record was used | Reading files | | [`GSAS_EXP_BACKGROUND_NOT_CARRIED`](diagnostics-projects.html.md#gsas-exp-background-not-carried) | A GSAS background function was not converted | Other programs’ projects | | [`GSAS_EXP_COORDINATES_SYMMETRY_FIXED`](diagnostics-projects.html.md#gsas-exp-coordinates-symmetry-fixed) | A GSAS flag sits on a fixed site | Other programs’ projects | | [`GSAS_EXP_HISTOGRAM_NOT_READ`](diagnostics-projects.html.md#gsas-exp-histogram-not-read) | A GSAS histogram was only partly read | Other programs’ projects | | [`GSAS_EXP_PHASE_MAGNETIC`](diagnostics-projects.html.md#gsas-exp-phase-magnetic) | A magnetic phase appears in the GSAS file | Other programs’ projects | | [`GSAS_EXP_REFINE_FLAG_MERGED`](diagnostics-projects.html.md#gsas-exp-refine-flag-merged) | A GSAS flag is wider than the structure | Other programs’ projects | | [`GSAS_EXP_SCALE_NOT_COMPARABLE`](diagnostics-projects.html.md#gsas-exp-scale-not-comparable) | A GSAS scale was not converted | Other programs’ projects | | [`GSAS_EXP_SPECIES_NORMALISED`](diagnostics-projects.html.md#gsas-exp-species-normalised) | A GSAS atom type was respelled | Other programs’ projects | | [`GSAS_EXP_SPECIES_WRITTEN_NEUTRAL`](diagnostics-projects.html.md#gsas-exp-species-written-neutral) | A GSAS ion was written as neutral | Other programs’ projects | | [`GSAS_EXP_VALUE_NARROWED`](diagnostics-projects.html.md#gsas-exp-value-narrowed) | Written values lost trailing digits | Other programs’ projects | | [`GSAS_FIELD_OVERFLOW`](diagnostics-projects.html.md#gsas-field-overflow) | A GSAS field holds only asterisks | Other programs’ projects | | [`GSAS_IPARM_FIELD_DROPPED`](diagnostics-files.html.md#gsas-iparm-field-dropped) | Some instrument records were read and not kept | Reading files | | [`GSAS_IPARM_LEGACY_LAYOUT`](diagnostics-files.html.md#gsas-iparm-legacy-layout) | The file used a legacy LANSCE layout | Reading files | | [`GSAS_IPARM_PROFILE_DECLINED`](diagnostics-files.html.md#gsas-iparm-profile-declined) | A peak-shape set was not read | Reading files | | [`GSAS_IPARM_PROFILE_READ`](diagnostics-files.html.md#gsas-iparm-profile-read) | Peak-shape coefficients were read in an assumed order | Reading files | | [`GSAS_PRM_FIELD_DROPPED`](diagnostics-files.html.md#gsas-prm-field-dropped) | Some parameter-file fields were read and not kept | Reading files | | [`GSAS_PRM_FIELD_NOT_WRITTEN`](diagnostics-files.html.md#gsas-prm-field-not-written) | The exported .prm omits part of the instrument | Reading files | | [`GSAS_PRM_GEOMETRY_ASSUMED`](diagnostics-files.html.md#gsas-prm-geometry-assumed) | The .prm file states no geometry | Reading files | | [`GSAS_PRM_PROFILE_SET_DEFAULTED`](diagnostics-files.html.md#gsas-prm-profile-set-defaulted) | The bank offered several profile sets | Reading files | | [`GSAS_PRM_VALUE_NARROWED`](diagnostics-files.html.md#gsas-prm-value-narrowed) | Values were shortened to fit the file | Reading files | | [`HARMONIC_ABSENT`](diagnostics-refinement.html.md#harmonic-absent) | A declared harmonic refined to nothing | Refinement | | [`HARMONIC_FRACTION`](diagnostics-refinement.html.md#harmonic-fraction) | Fraction of a wavelength harmonic in the beam | Refinement | | [`HARMONIC_HELD`](diagnostics-refinement.html.md#harmonic-held) | A harmonic weight was declared but not refined | Refinement | | [`HIGH_CORRELATION`](diagnostics-refinement.html.md#high-correlation) | Two parameters are strongly correlated | Refinement | | [`HIGH_CORRELATION_OMITTED`](diagnostics-refinement.html.md#high-correlation-omitted) | Further correlated pairs not listed | Refinement | | [`HOLD_BLOCKED_PLAN`](diagnostics-refinement.html.md#hold-blocked-plan) | A hold overrode part of the plan | Refinement | | [`HUMP_TOO_NARROW`](diagnostics-refinement.html.md#hump-too-narrow) | A background peak has become narrow | Refinement | | [`INDEX_ABSTAINED`](diagnostics-indexing.html.md#index-abstained) | No cell reached the confidence gate | Peaks and indexing | | [`INDEX_BRAVAIS_AMBIGUOUS`](diagnostics-indexing.html.md#index-bravais-ambiguous) | Lattice symmetry is not settled | Peaks and indexing | | [`INDEX_BUDGET_EXHAUSTED`](diagnostics-indexing.html.md#index-budget-exhausted) | The time limit cut the search short | Peaks and indexing | | [`INDEX_CANDIDATES_TRUNCATED`](diagnostics-indexing.html.md#index-candidates-truncated) | The candidate list was cut to a maximum | Peaks and indexing | | [`INDEX_CELL_SYSTEMATIC_UNQUANTIFIED`](diagnostics-indexing.html.md#index-cell-systematic-unquantified) | Cell accuracy is worse than its esd | Peaks and indexing | | [`INDEX_DATA_INSUFFICIENT`](diagnostics-indexing.html.md#index-data-insufficient) | Data cannot support an indexing search | Peaks and indexing | | [`INDEX_DOMINANT_ZONE`](diagnostics-indexing.html.md#index-dominant-zone) | Lowest lines carry large indices on one axis | Peaks and indexing | | [`INDEX_GEOMETRIC_AMBIGUITY`](diagnostics-indexing.html.md#index-geometric-ambiguity) | Different lattices give the same line positions | Peaks and indexing | | [`INDEX_IMPURITY_LINES`](diagnostics-indexing.html.md#index-impurity-lines) | Observed peaks have no matching reflection | Peaks and indexing | | [`INDEX_INLIER_RETRY`](diagnostics-indexing.html.md#index-inlier-retry) | The search was run again, accepting a cell that leaves lines unindexed | Peaks and indexing | | [`INDEX_MULTIPLE_SOLUTIONS`](diagnostics-indexing.html.md#index-multiple-solutions) | More than one cell passes every check | Peaks and indexing | | [`INDEX_NOT_VALIDATED`](diagnostics-indexing.html.md#index-not-validated) | Candidates were not checked against the pattern | Peaks and indexing | | [`INDEX_PANEL_REDUCED`](diagnostics-indexing.html.md#index-panel-reduced) | Some figures of merit are undefined | Peaks and indexing | | [`INDEX_PREDICTED_BUT_ABSENT`](diagnostics-indexing.html.md#index-predicted-but-absent) | The cell predicts lines the pattern lacks | Peaks and indexing | | [`INDEX_PRIOR_USED`](diagnostics-indexing.html.md#index-prior-used) | A declared prior steered the search | Peaks and indexing | | [`INDEX_SEARCH_INCOMPLETE`](diagnostics-indexing.html.md#index-search-incomplete) | A search did not finish its domain | Peaks and indexing | | [`INDEX_SHIFT_ALLOWANCE`](diagnostics-indexing.html.md#index-shift-allowance) | Search tolerance widened for a 2θ shift | Peaks and indexing | | [`INDEX_SHIFT_DETECTED`](diagnostics-indexing.html.md#index-shift-detected) | A systematic 2θ shift follows one cause | Peaks and indexing | | [`INDEX_SHIFT_FROM_PAIRS`](diagnostics-indexing.html.md#index-shift-from-pairs) | A 2θ shift was measured from line pairs | Peaks and indexing | | [`INDEX_SHIFT_MODEL_AMBIGUOUS`](diagnostics-indexing.html.md#index-shift-model-ambiguous) | A 2θ shift is present, cause unclear | Peaks and indexing | | [`INDEX_SINGLE_ENGINE`](diagnostics-indexing.html.md#index-single-engine) | Only one indexing engine ran | Peaks and indexing | | [`INDEX_SUPERCELL_REFUTED`](diagnostics-indexing.html.md#index-supercell-refuted) | A smaller cell explains the same lines | Peaks and indexing | | [`INDEX_SYSTEMS_NOT_COVERED`](diagnostics-indexing.html.md#index-systems-not-covered) | Some crystal systems were not searched | Peaks and indexing | | [`INDEX_VALIDATION_FAILED`](diagnostics-indexing.html.md#index-validation-failed) | The Le Bail check of a candidate failed | Peaks and indexing | | [`INDEX_VOLUME_UNPHYSICAL`](diagnostics-indexing.html.md#index-volume-unphysical) | Cell volume outside what the data support | Peaks and indexing | | [`INDEX_Z_NOT_INTEGER`](diagnostics-indexing.html.md#index-z-not-integer) | Cell holds a fractional number of formula units | Peaks and indexing | | [`K_VECTOR_UNSEPARATED`](diagnostics-structures.html.md#k-vector-unseparated) | Two propagation vectors fit equally well | Structures and magnetism | | [`LANDE_G_ASSUMED`](diagnostics-structures.html.md#lande-g-assumed) | Landé g taken from the free ion | Structures and magnetism | | [`LAUE_CLASS_NOT_SEPARABLE`](diagnostics-indexing.html.md#laue-class-not-separable) | The leading class spans more than one Laue class | Peaks and indexing | | [`LEBAIL_ALTERNATION_STOPPED`](diagnostics-refinement.html.md#lebail-alternation-stopped) | The Le Bail passes stopped | Refinement | | [`LOW_ANGLE_UNMODELLED`](diagnostics-refinement.html.md#low-angle-unmodelled) | Unexplained signal below the first reflection | Refinement | | [`MAGNETIC_ION_ASSUMED`](diagnostics-structures.html.md#magnetic-ion-assumed) | Magnetic ion chosen by the package | Structures and magnetism | | [`MAGNETIC_SUBGROUP_PREFERRED`](diagnostics-structures.html.md#magnetic-subgroup-preferred) | A subgroup fits better than the winner | Structures and magnetism | | [`MAGNETIC_WIDTH_MOVED_MOMENT`](diagnostics-refinement.html.md#magnetic-width-moved-moment) | Magnetic broadening changed the refined moment | Refinement | | [`MAGNETIC_WIDTH_UNMEASURED`](diagnostics-structures.html.md#magnetic-width-unmeasured) | Magnetic broadening not measured | Structures and magnetism | | [`MAGNETIC_WIDTH_UNMODELLED`](diagnostics-structures.html.md#magnetic-width-unmodelled) | Magnetic peaks too narrow, moment lowered | Structures and magnetism | | [`MICROABSORPTION_SKIPPED`](diagnostics-refinement.html.md#microabsorption-skipped) | Microabsorption correction not applied | Refinement | | [`MODEL_FAR_FROM_DATA`](diagnostics-refinement.html.md#model-far-from-data) | The model does not describe the data | Refinement | | [`MOMENT_ANGLE_STATIONARY`](diagnostics-structures.html.md#moment-angle-stationary) | Moment direction sits on a symmetry direction | Structures and magnetism | | [`MOMENT_PAIR_DEGENERATE`](diagnostics-structures.html.md#moment-pair-degenerate) | Two moments cannot be told apart | Structures and magnetism | | [`NEUTRON_RESONANT_ABSORBER`](diagnostics-refinement.html.md#neutron-resonant-absorber) | A neutron resonant absorber is in the structure | Refinement | | [`OCCUPANCY_ABOVE_ONE`](diagnostics-refinement.html.md#occupancy-above-one) | Occupancy refined above a full site | Refinement | | [`ORIGIN_FIXED_ON_POLAR_AXIS`](diagnostics-refinement.html.md#origin-fixed-on-polar-axis) | A floating origin was fixed | Refinement | | [`ORIGIN_NOT_FIXED`](diagnostics-refinement.html.md#origin-not-fixed) | A floating origin could not be fixed | Refinement | | [`PARAMETRIC_FORM_REJECTED`](diagnostics-series.html.md#parametric-form-rejected) | A parametric equation does not fit its target | Series and joint fits | | [`PARAMETRIC_OUT_OF_RANGE`](diagnostics-series.html.md#parametric-out-of-range) | An equation put a parameter outside its bounds | Series and joint fits | | [`PARAMETRIC_TARGET_UNSEEN`](diagnostics-series.html.md#parametric-target-unseen) | Equation sets a parameter in unseen patterns | Series and joint fits | | [`PATTERN_DEAD_CHANNELS`](diagnostics-files.html.md#pattern-dead-channels) | A run of channels measured nothing | Reading files | | [`PATTERN_DUPLICATE_POINTS`](diagnostics-files.html.md#pattern-duplicate-points) | Repeated points were dropped | Reading files | | [`PATTERN_INTENSITY_SCALED`](diagnostics-files.html.md#pattern-intensity-scaled) | The intensity scale could not be established | Reading files | | [`PATTERN_MULTISCAN_DEFAULTED`](diagnostics-files.html.md#pattern-multiscan-defaulted) | Only the first of several scans was read | Reading files | | [`PATTERN_ROWS_DROPPED`](diagnostics-files.html.md#pattern-rows-dropped) | Some numeric rows were not read as data | Reading files | | [`PATTERN_SCAN_REVERSED`](diagnostics-files.html.md#pattern-scan-reversed) | The scan was stored in descending order | Reading files | | [`PATTERN_SIGMA_CONSTANT`](diagnostics-files.html.md#pattern-sigma-constant) | Every point has the same error estimate | Reading files | | [`PATTERN_UNDERSAMPLED`](diagnostics-refinement.html.md#pattern-undersampled) | Too few steps across each peak | Refinement | | [`PATTERN_X_AXIS_ASSUMED`](diagnostics-files.html.md#pattern-x-axis-assumed) | The scan axis was assumed to be 2θ | Reading files | | [`PATTERN_X_AXIS_IMPLAUSIBLE`](diagnostics-files.html.md#pattern-x-axis-implausible) | The axis reaches 0° or below | Reading files | | [`PAWLEY_OFF_DATA_RIDGED`](diagnostics-refinement.html.md#pawley-off-data-ridged) | Pawley intensities taken from the restraint | Refinement | | [`PAWLEY_OVERLAP_UNRESOLVED`](diagnostics-refinement.html.md#pawley-overlap-unresolved) | Overlapping Pawley reflections cannot be split | Refinement | | [`PEAK_ASYMMETRY_UNMODELLED`](diagnostics-indexing.html.md#peak-asymmetry-unmodelled) | Asymmetry the peak shape does not carry | Peaks and indexing | | [`PEAK_AXIAL_TAIL`](diagnostics-indexing.html.md#peak-axial-tail) | Weak lines that may be axial tails | Peaks and indexing | | [`PEAK_CONTAMINATION_LINE`](diagnostics-indexing.html.md#peak-contamination-line) | Contamination lines excluded | Peaks and indexing | | [`PEAK_EXPECTED_FALSE_LINES`](diagnostics-indexing.html.md#peak-expected-false-lines) | How many kept lines are expected to be noise | Peaks and indexing | | [`PEAK_KALPHA2_ALIAS`](diagnostics-indexing.html.md#peak-kalpha2-alias) | Kα2 candidates dropped before fitting | Peaks and indexing | | [`PEAK_KALPHA2_RESIDUAL`](diagnostics-indexing.html.md#peak-kalpha2-residual) | Components on a modelled Kα2 maximum | Peaks and indexing | | [`PEAK_LIST_TOO_SHORT`](diagnostics-indexing.html.md#peak-list-too-short) | Too few usable lines to index | Peaks and indexing | | [`PEAK_NOT_SEPARABLE`](diagnostics-indexing.html.md#peak-not-separable) | Components refuted as distinct lines | Peaks and indexing | | [`PEAK_POSITION_PRECISION`](diagnostics-indexing.html.md#peak-position-precision) | Position precision relative to the line spacing | Peaks and indexing | | [`PEAK_SHOULDER_SEEDED`](diagnostics-indexing.html.md#peak-shoulder-seeded) | Extra components seeded from the residual | Peaks and indexing | | [`PEAK_SIGMA_ASSUMED`](diagnostics-indexing.html.md#peak-sigma-assumed) | Position uncertainties were assumed | Peaks and indexing | | [`PEAK_UNRESOLVED_SHOULDER`](diagnostics-indexing.html.md#peak-unresolved-shoulder) | Components that never separated | Peaks and indexing | | [`PEAK_UNRESOLVED_SPLIT`](diagnostics-indexing.html.md#peak-unresolved-split) | Splits reported as one line | Peaks and indexing | | [`PEAK_WIDTH_CAPPED`](diagnostics-indexing.html.md#peak-width-capped) | Components broader than the width law allows | Peaks and indexing | | [`PEAK_WIDTH_LAW_MISMATCH`](diagnostics-indexing.html.md#peak-width-law-mismatch) | Fitted widths disagree with the instrument | Peaks and indexing | | [`PHASE_UNCONSTRAINED`](diagnostics-refinement.html.md#phase-unconstrained) | The data cannot see this phase | Refinement | | [`QPA_ESD_UNAVAILABLE`](diagnostics-refinement.html.md#qpa-esd-unavailable) | No weight fraction has an esd | Refinement | | [`QPA_FRACTION_RANGE`](diagnostics-refinement.html.md#qpa-fraction-range) | Weight fractions a width profile admits | Refinement | | [`QPA_UNAVAILABLE`](diagnostics-refinement.html.md#qpa-unavailable) | Weight fractions cannot be formed | Refinement | | [`RAS_ATTENUATOR_PRESENT`](diagnostics-files.html.md#ras-attenuator-present) | An attenuator factor was found and not applied | Reading files | | [`READER_OPTION_IGNORED`](diagnostics-files.html.md#reader-option-ignored) | A reader option does not apply here | Reading files | | [`RECIPE_BACKGROUND_PEAK_DEGENERATE`](diagnostics-files.html.md#recipe-background-peak-degenerate) | A background peak spans the whole fit range | Reading files | | [`RECIPE_BACKGROUND_RESEEDED`](diagnostics-files.html.md#recipe-background-reseeded) | Background coefficients restart from zero | Reading files | | [`RECIPE_BOUND_HONOURED`](diagnostics-files.html.md#recipe-bound-honoured) | A recipe limit was applied | Reading files | | [`RECIPE_CONVENTION_ASSUMED`](diagnostics-files.html.md#recipe-convention-assumed) | A combined divergence value was halved | Reading files | | [`RECIPE_DISPERSION_DECLINED`](diagnostics-files.html.md#recipe-dispersion-declined) | Anomalous scattering was switched off | Reading files | | [`RECIPE_ENGINE_DEFAULT_DECLINED`](diagnostics-files.html.md#recipe-engine-default-declined) | A null broadening value was read as zero | Reading files | | [`RECIPE_FIELD_DROPPED`](diagnostics-files.html.md#recipe-field-dropped) | A recipe field has no counterpart here | Reading files | | [`RECIPE_FIT_RANGE_CHANNELS`](diagnostics-files.html.md#recipe-fit-range-channels) | The fit range became a channel set | Reading files | | [`RECIPE_FLAG_DROPPED`](diagnostics-files.html.md#recipe-flag-dropped) | A recipe refine flag was not honoured | Reading files | | [`RECIPE_FLAG_TRANSLATED`](diagnostics-files.html.md#recipe-flag-translated) | A mixing parameter became two coefficients | Reading files | | [`RECIPE_NOTHING_REFINED`](diagnostics-files.html.md#recipe-nothing-refined) | The recipe flags no parameter for refinement | Reading files | | [`RECIPE_PLAN_STAGED`](diagnostics-files.html.md#recipe-plan-staged) | Flagged parameters are freed in stages | Reading files | | [`RECIPE_SCALE_RESEEDED`](diagnostics-files.html.md#recipe-scale-reseeded) | Phase scales were re-seeded from the data | Reading files | | [`RECIPE_SCHEMA_UNTESTED`](diagnostics-files.html.md#recipe-schema-untested) | The recipe version has not been tested | Reading files | | [`RECIPE_ZERO_WEIGHT_EXCLUDED`](diagnostics-files.html.md#recipe-zero-weight-excluded) | Zero-weight channels became excluded regions | Reading files | | [`RESOLUTION_NOT_POSITIVE`](diagnostics-refinement.html.md#resolution-not-positive) | The instrument width goes negative | Refinement | | [`RESOLUTION_UNCONSTRAINED`](diagnostics-refinement.html.md#resolution-unconstrained) | Resolution refined on a Lorentzian pattern | Refinement | | [`RESTRAINT_TENSION`](diagnostics-refinement.html.md#restraint-tension) | The data disagree with a restraint | Refinement | | [`RIGID_BODY_MISFIT`](diagnostics-refinement.html.md#rigid-body-misfit) | Data reject a rigid body’s shape | Refinement | | [`RIGID_BODY_UNSUPPORTED`](diagnostics-refinement.html.md#rigid-body-unsupported) | A rigid body motion is not measured | Refinement | | [`ROUGHNESS_ABSORPTION`](diagnostics-refinement.html.md#roughness-absorption) | Roughness and displacement parameters are entangled | Refinement | | [`ROUGHNESS_OUTSIDE_REGIME`](diagnostics-refinement.html.md#roughness-outside-regime) | Roughness model used outside its valid range | Refinement | | [`ROUGHNESS_UNCONSTRAINED`](diagnostics-refinement.html.md#roughness-unconstrained) | Roughness has no visible effect | Refinement | | [`SCALE_B_INSEPARABLE`](diagnostics-refinement.html.md#scale-b-inseparable) | Scale and displacement cannot be separated | Refinement | | [`SEQUENTIAL_CANCELLED`](diagnostics-series.html.md#sequential-cancelled) | The series stopped before the last pattern | Series and joint fits | | [`SEQUENTIAL_DISCONTINUITY`](diagnostics-series.html.md#sequential-discontinuity) | A parameter jumps between two patterns | Series and joint fits | | [`SEQUENTIAL_MOMENT_HOLD`](diagnostics-series.html.md#sequential-moment-hold) | A magnetic moment is indistinguishable from none | Series and joint fits | | [`SEQUENTIAL_MOMENT_ONSET`](diagnostics-series.html.md#sequential-moment-onset) | The magnetic onset is only a bracket | Series and joint fits | | [`SEQUENTIAL_PATH_CHECK_INCOMPLETE`](diagnostics-series.html.md#sequential-path-check-incomplete) | The forward and backward comparison was partial | Series and joint fits | | [`SEQUENTIAL_PATH_DEPENDENT`](diagnostics-series.html.md#sequential-path-dependent) | A trajectory depends on the refinement order | Series and joint fits | | [`SEQUENTIAL_PERSISTENT_FINDING`](diagnostics-series.html.md#sequential-persistent-finding) | A per-pattern finding recurs across the series | Series and joint fits | | [`SEQUENTIAL_RESEED`](diagnostics-series.html.md#sequential-reseed) | A pattern was refitted from the initial model | Series and joint fits | | [`SEQUENTIAL_RWP_OUTLIER`](diagnostics-series.html.md#sequential-rwp-outlier) | A pattern fits much worse than its neighbours | Series and joint fits | | [`SEQUENTIAL_UNRECOVERED`](diagnostics-series.html.md#sequential-unrecovered) | A pattern failed every restart | Series and joint fits | | [`SEQUENTIAL_WIDTH_GROWTH`](diagnostics-series.html.md#sequential-width-growth) | A phase width grows as the fit worsens | Series and joint fits | | [`SERIES_PATTERN_FAILED`](diagnostics-series.html.md#series-pattern-failed) | A pattern could not be fitted | Series and joint fits | | [`SITE_SNAPPED_TO_SPECIAL_POSITION`](diagnostics-structures.html.md#site-snapped-to-special-position) | Site lies close to a special position | Structures and magnetism | | [`SIZE_NORMALISED_ACROSS_WAVELENGTHS`](diagnostics-series.html.md#size-normalised-across-wavelengths) | Shared size term scaled across wavelengths | Series and joint fits | | [`SIZE_UNUSUALLY_SMALL`](diagnostics-refinement.html.md#size-unusually-small) | Crystallite size is unusually small | Refinement | | [`SOLVE_B_TIED_PER_PARENT_SITE`](diagnostics-structures.html.md#solve-b-tied-per-parent-site) | Supercell displacement parameters tied to the parent | Structures and magnetism | | [`SPACE_GROUP_SETTING_ASSUMED`](diagnostics-structures.html.md#space-group-setting-assumed) | Space group setting chosen by default | Structures and magnetism | | [`SPECIES_FALLBACK_NEUTRAL`](diagnostics-refinement.html.md#species-fallback-neutral) | An ion was scattered as a neutral atom | Refinement | | [`STAGE_FREED_NOTHING`](diagnostics-series.html.md#stage-freed-nothing) | A stage freed nothing in one histogram | Series and joint fits | | [`STAGE_FREES_MAGNETIC_WIDTH_WITH_MOMENT`](diagnostics-refinement.html.md#stage-frees-magnetic-width-with-moment) | Magnetic width and moment freed together | Refinement | | [`STAGE_MAX_ITER`](diagnostics-refinement.html.md#stage-max-iter) | A stage stopped on its iteration limit | Refinement | | [`STAGE_PATH_NOT_FREE`](diagnostics-refinement.html.md#stage-path-not-free) | A stage named a fixed parameter | Refinement | | [`STAGE_PATH_UNKNOWN`](diagnostics-refinement.html.md#stage-path-unknown) | A stage named a parameter the model lacks | Refinement | | [`STEPHENS_STRAIN_NOT_POSITIVE`](diagnostics-refinement.html.md#stephens-strain-not-positive) | Anisotropic strain coefficients are unphysical | Refinement | | [`STRAIN_UNUSUALLY_LARGE`](diagnostics-refinement.html.md#strain-unusually-large) | Strain broadening is unusually large | Refinement | | [`TEXTURE_NOT_POSITIVE`](diagnostics-refinement.html.md#texture-not-positive) | Texture series gives a negative pole density | Refinement | | [`TOPAS_BLOCK_SKIPPED`](diagnostics-projects.html.md#topas-block-skipped) | A TOPAS block is not a phase | Other programs’ projects | | [`TOPAS_CELL_COUPLING_DROPPED`](diagnostics-projects.html.md#topas-cell-coupling-dropped) | Tied TOPAS lattice parameters are independent here | Other programs’ projects | | [`TOPAS_FEATURES_NOT_IMPORTED`](diagnostics-projects.html.md#topas-features-not-imported) | The TOPAS import is partial | Other programs’ projects | | [`TOPAS_FEATURE_REFUSED`](diagnostics-projects.html.md#topas-feature-refused) | A TOPAS construct blocks building the structure | Other programs’ projects | | [`TOPAS_FIELD_NOT_WRITTEN`](diagnostics-projects.html.md#topas-field-not-written) | A phase term was left out of TOPAS | Other programs’ projects | | [`TOPAS_FIRST_RUN_READ`](diagnostics-projects.html.md#topas-first-run-read) | Only the first TOPAS run was read | Other programs’ projects | | [`TOPAS_MAGNETIC_GROUP_READ`](diagnostics-projects.html.md#topas-magnetic-group-read) | A magnetic group was read from its number | Other programs’ projects | | [`TOPAS_MAGNETIC_PART_MERGED`](diagnostics-projects.html.md#topas-magnetic-part-merged) | Two TOPAS phases were merged | Other programs’ projects | | [`TOPAS_MOMENT_CONVENTION`](diagnostics-projects.html.md#topas-moment-convention) | TOPAS moment components were read as cell fractions | Other programs’ projects | | [`TOPAS_MOMENT_G_HELD`](diagnostics-projects.html.md#topas-moment-g-held) | A refined Landé factor is held fixed | Other programs’ projects | | [`TOPAS_MOMENT_ION_UNCHARGED`](diagnostics-projects.html.md#topas-moment-ion-uncharged) | A magnetic site has no oxidation state | Other programs’ projects | | [`TOPAS_ORIGIN_TRANSLATED`](diagnostics-projects.html.md#topas-origin-translated) | A TOPAS origin suffix was translated | Other programs’ projects | | [`TOPAS_PHASE_RESTATED_IN_P1`](diagnostics-projects.html.md#topas-phase-restated-in-p1) | A magnetic phase was written in P1 | Other programs’ projects | | [`TOPAS_PHASE_TERM_READ`](diagnostics-projects.html.md#topas-phase-term-read) | A parameter was read as a phase term | Other programs’ projects | | [`TOPAS_SPECIES_NORMALISED`](diagnostics-projects.html.md#topas-species-normalised) | A TOPAS atom label was respelled | Other programs’ projects | | [`TOPAS_SPECIES_WRITTEN_NEUTRAL`](diagnostics-projects.html.md#topas-species-written-neutral) | A TOPAS ion was written as neutral | Other programs’ projects | | [`WAVELENGTH_CALIBRATION`](diagnostics-refinement.html.md#wavelength-calibration) | A refined wavelength moved from its declared value | Refinement | | [`XRDML_ATTENUATOR_APPLIED`](diagnostics-files.html.md#xrdml-attenuator-applied) | A beam attenuator factor was applied | Reading files |