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errors


The program has been written such that it should handle almost any typing error when giving commands and hopefully all errors that result from calculation with erroneous data. When an error is found an error message is displayed that should get you back on track. See the manual for a complete list of error messages.

The error messages are grouped in the following categories:

COMM   Command language errors
FORT   Fortran interpreter errors
I/O    Errors regarding input/output
MACR   Errors related to macros
MATH   General mathematical errors
APPL   Errors specific to DISCUS usage
CHEM   Errors at the chemistry sublevel
RMC    Errors at the Reverse Monte Carlo level

Each error message is displayed together with the corresponding category <cccc> and the error number <numb> in the form: ****CCCC****message **** numb ****

Type help error <cccc> <numb> to get an explanation for the error message and hints for possible steps to correct the situation.

In the default mode DISCUS returns the standard prompt and you can continue the execution from this point. You can set the error status to "exit" by the ==>'set' command. In this case DISCUS terminates if an error is detected. This option is useful to terminate a faulty sequence of commands when running DISCUS in the batch mode of your operating system.

appl

This category lists error messages that are specific to DISCUS usage. You will find error messages regarding improper usage of atoms, space group violations, improper usage of microdomains etc.

Error : -1

Maximum number of Orient. matrizes read

The maximum number of orientation matrices that can be used for microdomains is limited by the parameter "MAX_MD_ORI" in the file "microdis.inc". If necessary adjust this parameter and recompile the program.

Error : -2

Improper limits for atom number

Either of the upper or lower limits used on the 'append' command is outside the range of atoms present in the crystal. Check whether the limits are both positive, the upper limit is higher or equal to the lower limit and whether both limits are less or equal to the number of atoms present in the crystal. The number of atoms in the crystal can be checked with the command: "eval n[1]".

Error : -3

No atoms selected yet

The plot and waves can only be run for selected atoms. Use the 'select' command to select individual atom types or to select all atoms present in the crystal.

Error : -4

Extend of plotspace is zero

The dimensions of the space from which atoms are to be plotted is zero. Check the values displayed by the plot 'show' command and use the 'exte' command to give appropriate values.

Error : -5

Too many microdomains within crystal

DISCUS stores all microdomain positions in an array. The size of this array is defined by parameter MC_MAXMICRO in file "microdis.inc". If necessary readjust the value of this parameter and recompile the program.

Error : -6

Unknown microdomain type

The microdomain type number used with the 'place' command does not correspond to an existing microdomain type in the list. Check with 'show types' for a list of microdomain types that have been inserted into the list of available microdomains.

Error : -7

Unknown space group symbol

The crystal file contains an unknown space group. Check the spelling of the space group symbol. The allowed space groups are all 230 space groups in the Int. Tables for Crystallography plus the space groups given for alternative settings and cell choices of the monoclinic space groups. Refer to appendix A of the manual for a complete listing of space group symbols.

Error : -8

Too many points in reciprocal layer

The number of points in reciprocal space that can be calculated by the Fourier transform is limited by the parameter "MAXQXY" in the file "qspace.inc". Check that the product of <na> and <no> is less or equal to "MAXQXY". If necessary adjust the parameter "MAXQXY" and recompile the program.

Error : -9

Unknown Output Format

An unknown output format was defined for the output level. Check that either of: "stan", "gnu", "pgm" or "post" was used as output format with the 'format' command.

Error : -10

Too many Atoms in crystal

The maximum number of atoms that can be stored in the structure is determined by the parameter MAXATOMS in the file "crystal.inc". By inserting new atoms or by defining too large a crystal on the 'read' command, this number was exceeded. If necessary, change the value of the parameter MAXATOMS and recompile the program.

Error : -11

Unknown threshold type The parameter given on the 'thresh' command does not correspond to a valid entry. Check the spelling of the parameter.

Error : -12

Number of points must be > zero

The value of the parameter given on the 'abs' or 'ord' command is less than one. This value represents the number of data points calculated along the respective direction. The value must be at least one or higher.

Error : -13

Correlation matrix index outside limits

The index of the correlation matrix element(s) is either less than one or higher than the number of defined microdomain types. Check the 'ccol', 'crow' and 'cele' commands for proper number of parameters. Use the 'show type' command at 'microdomain' sub level to see the number of microdomains currently defined.

Error : -14

Invalid space group & lattice constants

While reading a new cell the program checks the space group and the lattice constants for consistency. Either a space group was given that is not included in the program, or the lattice constants do not fulfill the constraints imposed by the space group. Check the space group symbol and the lattice constants given in the input file.

Error : -15

No microdomain input file name defined

An attempt was made to insert a microdomain type without specifying the input file name. With the exception of content type 'free' all microdomains require an input file from which the new atom positions are read. Check the current defaults by 'show def' and the parameters given on then 'cont' command.

Error : -16

Status for log must be : "on" or "off"

The second parameter for the 'log' command must be either "on" or "off".

Error : -17

Index of matrix outside limits

The first parameter on the 'mrow' command is the index of the row that is to be inserted. Allowed values are one, two or three.

Error : -18

No orientation with this number exists

The orientation matrix requested as parameter on the 'orie' command does not exist. Use the 'show orie' command to view the list of defined orientation matrizes. Check whether three 'mrow' commands were used for each orientation matrix that you intended to set up.

Error : -19

Atom number outside limits

The number of the atom is either less than one, larger than the current number of atoms in the crystal or even larger than the maximum number of atoms allowed in your implementation. Check the value of the parameter(s) on the 'remove' and 'switch' commands or check the index of the variables "m", "x", "y" or "z". Check the number of atoms present in the crystal by the command: 'eval n[1]'.

Error : -20

Unknown element, no Fourier calculated

An element was detected in the list of atoms for which there is no scattering curve available. The Fourier transform is not calculated at all. Check the name of all atoms present in the crystal using the 'asym' and 'chem' commands. If a charged ion was given, this valence might not be present in the list of scattering curves. Refer to Appendix b of the manual for a list of internally stored names. If the 'scat' and/or 'delf' commands were used, any name may be used. Check whether the commands were used properly.

Error : -21

No element present, no Fourier calculated

There are no elements present at all in the crystal. The Fourier transform is not calculated at all. Most likely, the Fourier was called before a structure or unit cell was read, or an error occurred during the reading of the structure or unit cell.

Error : -22

Incompatible standard file sizes

While attempting to add two Standard files, DISCUS encountered different length of rows or columns in the two input files. The adding is interrupted at this stage. The indices along the abscissa and ordinate at which the error occurred, is displayed as well, check the input file for erroneous content. Also check, whether the parameters nx,ny in the two input files are identical as well as the xmin,xmax,ymin and ymax parameters in the second line of both input files.

Error : -23

Incompatible GNUPLOT file sizes

While attempting to add two GNUPLOT files, DISCUS encountered different length of rows or columns in the two input files. The adding is interrupted at this stage. The line number in which the error occurred, is displayed as well, check the input file for erroneous content.

Error : -24

Different coordinates in GNUPLOT files

While attempting to add two GNUPLOT files, DISCUS encountered different coordinates in the two input files. The adding is interrupted at this stage. The line number in which the error occurred, is displayed as well, check the input file for erroneous content.

Error : -25

Different coordinates in 1-dim files

While attempting to add two 1-dim files, DISCUS encountered different coordinates in the two input files. The adding is interrupted at this stage.The line number in which the error occurred, is displayed as well, check the input file for erroneous content.

Error : -26

Too many different atoms in crystal

The maximum number of different atoms allowed in your implementation was exceeded. No more new types of atoms can be inserted into the structure. Check the chemistry of your crystal by the 'asym' and 'chem' commands. All atoms are considered different types that are chemically different, have different charge or a different temperature coefficient. If all types are needed, modify the parameter "maxscat" in the file "param.inc" and recompile the program. See chapter 9.1 of the manual for further information.

Error : -27

No atom of this type present in crystal

An atom was selected for displacement by a wave or for plotting that does not exist within the crystal. Check the spelling of the atom name, and the chemistry of the crystal by the 'asym' and 'chem' commands.

Error : -28

Input parameters must be > zero

This function/command requires non-negative parameters. Check the values of the parameters and the explanation for the function or command used for valid ranges of numerical input.

Error : -29

Too many different microdomain types

The maximum number of microdomain types is defined by the parameter MAX_MD_TY in file "microdis.inc". If necessary adjust this parameter and recompile the program.

Error : -30

Unknown boundary type

The boundary type of microdomains is not set to either of "block", "face", "fuzzy" or "sphere". Check the 'boundary' command at sublevel 'microdomains' for proper spelling.

Error : -31

Unknown distribution mode

The distribution type for microdomains is not set to either of "lattice", "paracrystal" or "random". Check the 'distribution' command at sublevel 'microdomains' for proper spelling.

Error : -32

Length of vector is zero

An attempt was made to calculate the angle between two vectors while one of them is of length zero. Check the parameters given on the 'bang' or 'rang' command for proper numbers.

Error : -33

No microdomain types defined yet

An attempt was made to use the 'create' or 'run' command before any microdomains were defined by the 'insert' command. Check for proper sequence of commands and missing or misspelled 'insert' commands.

Error : -34

Form does not appear to be closed

A microdomain type of boundary type 'face' was defined for which the form supplied by the 'bound' command does appear not to be closed. DISCUS checks whether the origin of the microdomain is inside the microdomain and the positions at 1.0*10**9 along each of the base vectors is outside the microdomain. If one of these conditions is not met, the error message is given. Check the 'boundary' commands used to define the microdomain type.

Error : -35

Volume of unit cell <= zero

The volume of the unit cell was calculated as zero or a negative value. Check the lattice parameters given in the input file. Are there any accidental "-" signs ? Do the angles form an impossible shape ?

Error : -36

Unsuitable file types for inverse Fourier

Not every combination of file types is allowed for an inverse Fourier synthesis. Allowed file combinations are:

  file  a     file b
  intensity   phase
  amplitude   phase
  real part   imaginary part

Error : -37

No filename defined yet

An attempt was made to write output to or read from a file without defining a file name. DISCUS does not provide default names for the output of the 'plot' command or the input filenames. Check the 'outfile' command at sublevels 'output' and 'plot' or the 'content' command at sublevel 'microdomains'.

Error : -38

Unsuitable file types for Patterson

Not every combination of file types is allowed for a Patterson synthesis. Allowed file combinations are:

  file  a     file b
  intensity   any file type
  amplitude   any file type
  real part   imaginary part

Error : -39

All elements of correlation matrix zero

Since the correlation matrix gives the probabilities for existence of a microdomain type, not all elements may be equal to zero. The default values at startup are 1 for the diagonal elements and zero for all other elements. display the correlation matrix with the command 'show corr' and check the 'ccol', 'cele' and 'crow' commands for proper values.

Error : -40

Microdomain type cannot be removed

DISCUS can only remove those microdomain types from the list of types that have not yet been used by the 'create' command, i.e. only those microdomain types that have been inserted into the list by the 'insert' command after the last 'create' command.

Error : -41

File specifier must be "a" or "b"

The two files for inverse Fourier and Patterson synthesis are referred to by "a" and "b". The first parameter on the 'file' and the 'type' commands must be either "a" or "b".

Error : -42

Type must be: inten,ampl,phase,real,imag

The file type for inverse Fourier and Patterson synthesis must be specified as one of the following strings: "intensity","amplitude","phase","real","imaginary" They may be abreviated to a unique string.

Check the spelling of the parameter.

Error : -43

Not enough parameter for filename format

An attempt was made to generate a file name from a string like "text%dtext" without supplying enough numerical parameters. Check that the spelling of the sting within " " is correct. Are there any unwanted %d combinations?. Check the number and type of parameters following the file name.

Error : -44

Right quotation mark missing in format

An attempt was made to generate a file name from a string like "text%dtext" without supplying the right quotation mark. Check the line and provide the missing ".

Error : -45

Too many atoms in environment

The indices of all atoms found are stored in the internal variable "res". More atoms were found that fit into the dimensions of "res". Restrict the search for the environment to a smaller shell or change the dimension of "res_para" in file "param.inc".

Error : -46

Error reading title of structure

An error occurred while reading the title line of a structure or unit cell file. Check the file for any garbage.

Error : -47

Error reading space group symbol

An error occured while reading the space group line of a structure or unit cell file. Check the file for any garbage.

Error : -48

Error reading lattice constants

An error occured while reading the lattice constants of a structure or unit cell file. Check the file for any garbage or accidental letters.

Error : -49

Error reading atom coordinates

An error occured while reading the atom coordinates of the atom listed. Check the file for any garbage. Is the line of the type Name x y z B Are there letters among the numerical values?

Error : -50

Wrong format for 1-dimensional data

You tried to write a one-dimensional section of space as either Postscript, PGM or PPM Bitmap. One-dimensional data can only be written as "gnuplot" or "standard" format.

Error : -51

Unsuitable file type for SHELXL format

If the file format is set to "shelx" to calculate the inverse Fourier of Patterson form SHELXL data, the file type must be set to either of "fobs" or "fcalc".

Check the 'type' command for erroneous input.

Error : -52

Unsuitable input value for SHELXL format

If the file format is set to "shelx" to calculate the inverse Fourier of Patterson form SHELXL data, the optional second parameter must be either of "fobs" or "fcalc". Check the input line for the 'form' command.

Error : -53

Too many different layer types

You tried to define too many different layer types for a crystal with stacking faults.

If necessary modify the value of "ST_MAXTYPE" in file "stack.inc" and compile the program.

Error : -54

Index outside limits

The value given is outside the proper limits allowed by this command. This usually means that an array element is outside the current dimension of an array, for example a correlation matrix or you are trying to include too many atoms in the crystal. Check the section on dimensions in the manual.

Error : -55

No layers created at all

During the creation of the stacking faults, none of the layer types met the conditions imposed by the correlation matrix. Check the correlation matrix for proper values.

Error : -56

Av. Transl. in plane of moduli vectors

The average translation vector, - calculated from the matrix of translation vectors and the correlation matrix or read via the 'aver' command is in the plane defined by the two moduli vector that were read using the 'modu' command. Use the 'show' command to check the values of the vectors. Correct the vectors by the 'aver', 'modu' commands.

Error : -57

Av. Translation is zero

The average translation vector is a vector of length zero. Use the 'show' command to check the values of the vector. If the average vector is set explicitely by ==> 'set trans,fixed', then correct the vector by the 'aver' command. If the average vector is calculated from the translation and correlation matrix, the weighted sum of translation vectors is equal to zero. Use the 'show' command to check the values of the two matrices. Correct the values by the ==> 'trans', 'crow', 'ccol', 'cele' commands.

Error : -58

No atoms written to file

No atoms were written to the plot file after the run command. Check the settings using the command 'show' and check the online help for further details. The most common problem is a too small value for 'thick'.

Error : -59

Invalid color or typ selected for atom

The color or type selected for plotting atoms is invalid. Check the online help for a list of valid numbers.

chem

Errors at the chemistry level of DISCUS

Error : -1

Too many points for histogram

The number of points you specified for the histogram exceeds the dimensions of the arry. Check whether you need this many points. If so enlarge the value of "chem_max_bin" in the file "chem.inc"

Error : -2

Can't store all information in variable RES

The number of items produced by the command exceeds the dimension of the result arry.

Error : -3

Invalid range for bond-length histogram

The minimum value of the bond length's is +0.01, and the maximum value (parameter #2) must be greater than the minimum value. Check the parameters on the ==>'set bl' command.

Error : -4

Invalid SIGMA entered

The sigmas must all be larger than zero. Check the parameters on the ==>'set fs', 'set wsig' commands.

Error : -5

Too many different atoms on ONE site

The number of different atoms found on one site in the unit cell exceeds the dimensions of the array.

You have to set the value of "chem_max_ave" to a larger value and compile DISCUS again.

Error : -6

Atom name ALL not allowed for this command

The ==>'freq' command requires explicit atom names. You cannot use the atom name "ALL".

Error : -7

Atoms need to be different

The ==>'freq' command requires the two atom types to be different. The self correlation of atom1 with itself is stored by the 'freq' command as well. If you know that there are no other atom types in the given direction, set the second atom type to "void".

Error : -8

No neighbouring atoms found

The 'freq' command found no neighbouring atoms for the given distance and direction. Check the online help for more information on 'freq'.

comm

Command language errors These messages describe illegal usage of the command language, such as unknown commands, improper numbers of parameters.

Error : -1

DISCUS directory not defined

The environment variable DISCUS_DIR was not defined. Check the chapter on installation for your platform for the appropriate definition.

Error : -5

Error in operating system command

The operating system/shell returned an error message. Check the appropriate system manuals for details.

Error : -6

Missing or wrong parameters for command

Either the command needs more parameters than were provided, or the parameters are incorrect. Check the number and type of parameters. Is the sequence of numerical and character parameters correct?

Error : -8

Unknown command

The command interpreter read an unknown command. Check the spelling of the command or check, whether this command is allowed at the current sublevel.

Error : -11

Error in subroutine

More or less a system error message, ignore this message.

Error : -17

Too many parameters

More parameters have been provided than are required by the command. Check the number, and type of parameters supplied, or the occurrence of additional ','.

fort

Fortran interpreter errors These messages describe erroneous mathematical calculations and improper usage of control structures (do,if, ...).

Error : -1

Nonnumerical Parameters in expression

The interpreter found a nonnumerical string where a number is expected. If an intrinsic function or a variable was intended, check for missing parentheses.

Error : -2

Unknown Variable

The expression contains a reference to an unknown variable. Check the spelling of the variable. Chapter 3.7.1 of the manual and the help entry "variables" contains a list of allowed variables. Check whether the variable is a read-only variable and was used on the left side of an expression. Some of the variables associated with microdomains are read-only depending of the circumstances!

Error : -3

Unknown intrinsic function

The expression contains a reference to an unknown intrinsic function. Check the spelling of the function. Chapter 3.7.4 of the general part in the manual and the help entry "functions' contain a complete list of the allowed intrinsic functions.

Error : -4

Division by zero'

An attempt was made to divide by zero. Check the value of the argument and correct the algorithm that calculates the argument.

Error : -5

Square root of negative number

An attempt was made to calculate the square root of a negative argument. Check the value of the argument and correct the algorithm that calculates the argument.

Error : -6

Missing or wrong Parameters for command

Either the function or variable referenced needs more parameters than were provided, or the parameters are incorrect. Check the number and type of parameters. Is the sequence of numerical and character parameters correct?

Error : -7

Argument for asin,acos greater 1

An attempt was made to calculate asin or acos with an argument greater than 1. Check the value of the argument and correct the algorithm that calculates the argument.

Error : -8

Index outside array limits

The index supplied for the variable is outside the limits of this variable. Check the general part for the dimensions of the variables.

Error : -9

Number of brackets is not matching

The number of opening and closing brackets "[" and "]" does not match or is illegally nested with parentheses "(", ")" or other operators. Check the string used in the expression and correct it following the FORTRAN rules.

Error : -10

Index for array element is missing

You have used a string like "i[]", where the opening and closing brackets do not contain any expression. Check the string used in the expression and correct it following the FORTRAN rules.

Error : -11

Number of parentheses is not matching

The number of opening and closing parentheses "(" and ")" does not match or is illegally nested with brackets "[", "]" or other operators. Check the string used in the expression and correct it following the FORTRAN rules.

Error : -12

Expression between () is missing

You have used a string like "()", where the opening and closing parentheses "(" and ")" do not contain any expression. Check the string used in the expression and correct it following the FORTRAN rules.

Error : -13

Wrong number of indizes for array

The number of indices given for the entered parameter is wrong. Check the help entry 'variables' for the proper number of indices.

Error : -14

Index of DO-loop counter is missing

Here the index for the loop counter of a do-loop is missing. Check the online help for the correct syntax of such loops.

Error : -15

Too many commands

The program stores all commands within a control block in an array. The maximum number of commands that can be stored in this array is given by the parameter MAXCOM in file "doloop.inc". The macro or run used more commands than currently allowed by this parameter. Rewrite the macro or list of commands such that less commands are sufficient, or change the value of the parameter and recompile the program.

Error : -16

Too deeply leveled (do,if) construction

The program stores all commands within a control block in an array. The maximum number of levels for this array is given by the parameter MAXLEV in file "doloop.inc". The macro or run used more levels than currently allowed by this parameter. Rewrite the macro or list of commands such that less levels are sufficient, or change the value of the parameter and recompile the program.

Error : -18

Unresolvable condition

An error occurred while trying to calculate the value of an arithmetic or logical expression. Check that there is no illegal operation /(division by zero .../ no typing errors, all parentheses are properly matched.

Error : -19

Illegal nesting of control commands

Do loops and/or if constructions have been nested with overlapping segments, missing enddo or endif statements or similar causes. Check for spelling errors on the control statements, and that each control statement is properly terminated by a corresponding enddo or endif statement that is not enclosed within another control block.

Error : -28

Too deeply leveled break command

Illegal use of the break command. The parameter on the break command signals how many block structure levels are to be exited. Check the value of this parameter with regard to the nesting of do-loops and if-blocks.

i/o

Errors related to input / output An error occured while attempting to read/write from a file

Error : -1

File does not exist

DISCUS could not find the file. Check the spelling and the path.

Error : -2

Error opening file

DISCUS could not open a file. The file might be in use by another process.

Error : -3

Error reading file

An error occurred while DISCUS was reading a file. Check whether the contents of the file is correct.

Error : -4

File already exists

An attempt was made to overwrite an existing file. Rename or delete the file in question.

Error : -5

No such entry in online help

You have tried to obtain help for a string that does not have a matching entry in the help file.

Check the spelling of the string. Are you at the right sublevel? Use the '?' command to get a listing of available help entries.

Error : -6

Unexpected end of file

DISCUS has encountered the end of a file, but is still expecting data. Check the file(s) involved, to see whether the data are complete or whether erroneous data are present.

Error : -7

Learning sequence already in progress

You have tried to start a learning sequence by ==>'learn' without closing the active learning sequence. Close the current learning sequence by ==> 'lend' before starting to record a new macro.

Error : -8

Nothing learned - no macro written

You did not type any commands since the ==>'learn' command. No commands are written to the macro file. You need to give at least one command before closing a learn sequence.

Error : -9

Error reading user input

An error occured while reading the last input. Does the string contain any characters where a number is expected, or any control or escape sequences.

macro

Errors related to macro These messages describe situations that result from missing macrofiles, missing macro parameters ...

Error : -1

Too many macro parameters given

The number of parameters given on the macro command line is higher than allowed in your installation. The maximum number of parameters allowed is defined by the parameter MAC_MAX_PARA in the file macro.inc. Check the macro command line for any additional "," or rewrite the macro to use less parameters. If necessary adjust the value of the parameter MAC_MAX_PARA and recompile the program.

Error : -12

Macro not found

The file given on the @<name> command does not exist. Check the spelling of <name> and the path.

Error : -13

Macro filename is missing on the command line

The command '@' to execute a macro was called without any macro file name. The file name must start immediatly after the "@". Check the '@' command for completeness and blanks after the "@".

Error : -35

Too deeply leveled macros

The maximum level at which macros may be nested is defined in the file macro.inc in the parameter MAC_MAX_LEVEL. Check the nesting of macro file for the level of nesting or possible recursive nesting without proper termination. Rewrite the macros to use less nesting, or change the value of the parameter and recompile the program.

Error : -36

Unexpected EOF in macro file

When DISCUS finds a '@' command inside a macro, it stores the current macro name, the line number inside the current macro and closes the current macro file. After completion of the new macro, the previous macro is read again up to the position stored. The error message is displayed when an end of file is found before the position is reached. Check whether the macro file was damaged, or accidentally deleted during execution of the nested macro.

Error : -41

Not enough macro parameters given

DISCUS read a parameter number inside a macro file that is higher than the number of parameters given on the command line of the macro. Check the parameters inside the macro for correct numbering and spelling. Check the number of parameters supplied on the command and check whether any "," is missing between parameters.

math

General mathematical errors that occured during the execution of DISCUS.

Error : -1

Singular Matrix

While trying to calculate the inverse of a matrix, DISCUS finds a singular matrix. After the 'read' command, check the lattice constants for values equal to zero. After the 'base' or 'rbase' command of the 'microdomain' sublevel, check the matrix given on the command line for singularity.

rmc

Errors at the Reverse Monte Carlo Level

Error : -1

Too many experimental data planes

This message appears if the user tries to read an additional plane of experiment al data and the maximal number of planes is exceeded. If that many data planes are really needed, the variable RMC_MAX_PLANES has to be adjusted in the file 'config.inc' and DISCUS must be recompiled.

Error : -2

Too many experimental data points

The experimental data file contains too many data points. In order to be able to use the particular data file the variable RMC_MAX_Q must be altered in 'config.inc' and DISCUS must be recompiled.

Error : -3

No atoms present in model crystal

The command 'run' was entered but there is no model crystal present. The starting structure has to be set up before entering the RMC sublevel.

Error : -4

No experimental data present

The command 'run' was entered but no experimental data are present. Use the command 'data' to read the experimental data.

Error : -5

Invalid method (x,n) selected

When using the 'data' command an invalid scattering method was used. The present version of the program recognizes "neutron" and "x-ray" data. The method parameter can be abbreviated to a single letter. The input is not case sensitive.

Error : -7

Invalid plane selected

An invalid data plane was selected. Use the command 'show' for a list of loaded data planes.

Error : -8

Invalid symmetry number selected

The selected symmetry number is invalid. Use the command 'show' for a list of the current settings.

Error : -9

Invalid RMC mode selected

An invalid RMC mode was selected. Check the online help entry for 'set mode' in the RMC sublevel for a list of allowed RMC moves.

Error : -10

No atom types selected for RMC run

No atoms were selected for the RMC refinement. Use the command 'sele' to select the atom types to be used for the RMC run.

Error : -11

Only ONE atom type present in SWCHEM mode

The RMC mode SWCHEM requires two different atom types to be selected. Vacancies are to be selected as VIOD.

Error : -12

Displacements too small for SWDISP mode

The displacements present in the starting structure are too small to use the SWDISP mode. The limit is set in 'rmc.f' if there is any need to change that.

Error : -13

Too many symmetrically equivalent planes

The number of symmetrically equivalent planes exceeds the limit set by RMC_MAX_SYM in 'config.inc'. You can either adjust that value and recompile DISCUS or set the space group symbol in the structure file to P1 if you don't want to use the symmetry information.

Error : -14

No experimental data within given q limits

There are no experimental data in the gives q limits. Check the current settings with 'show' and adjust the limits using the command 'set range' in the RMC sublevel.

Error : -15

Invalid data type selected

DISCUS can read PGM and NIPL files as input data. You selected a nonsupported data type. Check the online help for 'data' for a description of the valid data formats.

Error : -16

Invalid weighting scheme or weighting file

The entered weighting scheme is invalid. Check the online help for 'data' for a description of the valid weighting schemes.

Error : -17

Data and weight file have different sizes

If you read weights from a file, data file and weight file MUST have the same size.

Error : -18

Data file is not an ASCII PGM file

In the present version, DISCUS can only read ASCII PGM files with the code P2 in the first line. Use the tool 'pnmnoraw' to transform from a binary to an ASCII version of your input file. The tool 'pnmnoraw' is part of the 'netpbm' package.

Error : -19

Invalid constrain entered

The entered constrain is invalid. Check the online help for more information.

Error : -20

No valid move after 1000 display intervalls

After 1000 display intervals, DISCUS has not generated a single valid move. Check the settings for minimal allowed atom distances and all other RMC settings.


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