last modified: 05-OCT-1989 | catalog | categories | new | search |

NESC0609 INDX

INDX, X-Ray Diffraction Powder Pattern Indexing, Trial Unit Cell Testing

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1. NAME OR DESIGNATION OF PROGRAM:  INDX
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2. COMPUTERS
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Program name Package id Status Status date
INDX NESC0609/01 Tested 05-OCT-1989

Machines used:

Package ID Orig. computer Test computer
NESC0609/01 CDC 6600 CDC CYBER 830
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3. DESCRIPTION OF PROBLEM OR FUNCTION

INDX  provides  a  means  for
rapidly  defining  and testing  trial  unit  cells  as an  aid  to
indexing  powder   patterns  of  crystal  structures   of  unknown
symmetry.
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4. METHOD OF SOLUTION

INDX  attempts  to  index  x-ray  diffraction
powder  patterns  by  finding  a   reduced  triclinic  cell  whose
calculated q values (q=1/(d**2)) match a desired percentage of the
observed q  values within a  given limit  of error.  If  a reduced
triclinic cell is found, the cell constants  may be used to form a
rectangular array (i.e., a Niggli matrix).  Reference to published
tables of general  and special Niggli matrices  reveals whether or
not the  specific triclinic cell may  be transformed to a  cell of
higher symmetry.  The  results of this program are  the real space
cell constants of  each individual trial cell and  the position of
the cell in the possible cells list.
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5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM

The   number    of
observed q values cannot exceed 100.  The maximum value of q=2.0.
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6. TYPICAL RUNNING TIME:
NESC0609/01
NEA-DB ran the test case included in this package on a
CDC CYBER 830 computer in 58 seconds of CPU time.
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7. UNUSUAL FEATURES OF THE PROGRAM:
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8. RELATED AND AUXILIARY PROGRAMS

This  program  is  the  ALO-00154
program transferred from the ALO-COSMIC collection.
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9. STATUS
Package ID Status date Status
NESC0609/01 05-OCT-1989 Tested at NEADB
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10. REFERENCES:
NESC0609/01, included references:
- R.B. Roof, Jr.:
  INDX: A Computer Program to Aid in the Indexing of X-Ray Powder
  Patterns of Crystal Structures of Unknown Symmetry
  LA-3920, UC-4, CHEMISTRY, TID-4500 (July 11, 1968)
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11. MACHINE REQUIREMENTS:
NESC0609/01
140,100 (octal) words on CDC CYBER 830.
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12. PROGRAMMING LANGUAGE(S) USED
Package ID Computer language
NESC0609/01 FORTRAN-IV
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13. OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED:   SCOPE 3.
NESC0609/01
NOS-2.5.1 (CDC CYBER 830).
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14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS:
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15. NAME AND ESTABLISHMENT OF AUTHOR

                 R. B. Roof, Jr.
                 Los Alamos Scientific Laboratory
                 P. O. Box 1663
                 Los Alamos, New Mexico  87544
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16. MATERIAL AVAILABLE
NESC0609/01
File name File description Records
NESC0609_01.001 Information file 50
NESC0609_01.002 JCL and control information 13
NESC0609_01.003 INDX source program 682
NESC0609_01.004 LSS subroutine (Linear System Solver) 82
NESC0609_01.005 SIMQ subroutine (used at NEA-DB) 127
NESC0609_01.006 Sample problem input 63
NESC0609_01.007 Sample problem output 238
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17. CATEGORIES
  • Q. Materials.

Keywords: crystal lattices, spectra, testing, x-ray diffraction.