TY - JOUR

T1 - MEED

T2 - A program package for electron-density-distribution calculation by the maximum-entropy method

AU - Kumazawa, Shintaro

AU - Kubota, Yoshiki

AU - Takata, Masaki

AU - Sakata, Makoto

AU - Ishibashi, Yoshihiro

PY - 1993/6/1

Y1 - 1993/6/1

N2 - MEED (maximum-entropy electron density) is a program package to calculate the electron-density distribution from a set of structure-factor data by the maximum-entropy method. MEED is an upgraded version of the original maximum-entropy program, MEMTARO, which was used in the first study to use the maximum-entropy method (MEM) on silicon [Sakata & Sato (1990). Acta Cryst. A46, 263-270]. MEED is applicable to any space group and can cope with both single-crystal and powder X-ray diffraction data, whereas MEMTARO can only after modification. Another upgraded feature is the speed of calculation. By employing a new algorithm, MEED is much faster than MEMTARO for the same calculation. Computing time depends on various factors, such as the number of reflection data, accuracy of data and the number of symmetry operations. It is estimated that MEED is typically 100 times faster than MEMTARO. In an extreme case like the beryllium powder-data case, MEED is 600 times faster than MEMTARO. MEED is coded in Fortran77 for both a scaler computer, FACOM M780, and a vector computer, FACOM VP2600, which are mainframe computers at the Computation Center of Nagoya University. MEED enables the electron-density distribution to be calculated for any crystalline material, with a fine pixel size, e.g. with 128×128×128 pixels to a unit cell, provided that accurate diffraction data are available. MEED can overcome, to some extent, one of the biggest drawbacks of MEM analysis, the vast computing time required.

AB - MEED (maximum-entropy electron density) is a program package to calculate the electron-density distribution from a set of structure-factor data by the maximum-entropy method. MEED is an upgraded version of the original maximum-entropy program, MEMTARO, which was used in the first study to use the maximum-entropy method (MEM) on silicon [Sakata & Sato (1990). Acta Cryst. A46, 263-270]. MEED is applicable to any space group and can cope with both single-crystal and powder X-ray diffraction data, whereas MEMTARO can only after modification. Another upgraded feature is the speed of calculation. By employing a new algorithm, MEED is much faster than MEMTARO for the same calculation. Computing time depends on various factors, such as the number of reflection data, accuracy of data and the number of symmetry operations. It is estimated that MEED is typically 100 times faster than MEMTARO. In an extreme case like the beryllium powder-data case, MEED is 600 times faster than MEMTARO. MEED is coded in Fortran77 for both a scaler computer, FACOM M780, and a vector computer, FACOM VP2600, which are mainframe computers at the Computation Center of Nagoya University. MEED enables the electron-density distribution to be calculated for any crystalline material, with a fine pixel size, e.g. with 128×128×128 pixels to a unit cell, provided that accurate diffraction data are available. MEED can overcome, to some extent, one of the biggest drawbacks of MEM analysis, the vast computing time required.

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U2 - 10.1107/S0021889892012883

DO - 10.1107/S0021889892012883

M3 - Article

AN - SCOPUS:0027607672

VL - 26

SP - 453

EP - 457

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

SN - 0021-8898

IS - pt 3

ER -