Dear all, does anyone now of an alternative to fft? I would like to create a map that I can read into mapman to sum the density sphere-wise around a set of atoms. Some of them sit on special positions at the edge of the unit cell and if I understand the man-page of fft correctly, it cannot extent the map beyond the unit cell:
"It is essential that <xmin> greater or equal to 0, and <xmax> is less than NX and so on." Best wishes, Tim -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A
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